:-) GROMACS - mdrun_mpi, 2019.3 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2018, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: mdrun_mpi, version 2019.3 Executable: /shared/ucl/apps/gromacs/2019.3/intel-2018/bin/mdrun_mpi Data prefix: /shared/ucl/apps/gromacs/2019.3/intel-2018 Working dir: /lustre/scratch/ucbechz/20201222_REMD_Fab/G66P/hyperthread/3_16MPI/0_338.15 Process ID: 42089 Command line: mdrun_mpi -v -deffnm md_0_1 -replex 100 -cpi -append -multidir 0_338.15 1_339.2 2_340.26 3_341.31 4_342.37 5_343.44 6_344.5 7_345.57 8_346.64 9_347.72 10_348.79 11_349.87 12_350.95 13_352.04 14_353.12 15_353.15 GROMACS version: 2019.3 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX_512 FFT library: Intel MKL RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /shared/ucl/apps/intel/2018.Update3/compilers_and_libraries_2018.3.222/linux/bin/intel64/icc Intel 18.0.3.20180410 C compiler flags: -xCORE-AVX512 -qopt-zmm-usage=high -mkl=sequential -std=gnu99 -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias -no-prec-div -fimf-domain-exclusion=14 -qoverride-limits C++ compiler: /shared/ucl/apps/intel/2018.Update3/compilers_and_libraries_2018.3.222/linux/bin/intel64/icpc Intel 18.0.3.20180410 C++ compiler flags: -xCORE-AVX512 -qopt-zmm-usage=high -mkl=sequential -std=c++11 -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias -no-prec-div -fimf-domain-exclusion=14 -qoverride-limits Running on 2 nodes with total 80 cores, 160 logical cores Cores per node: 40 Logical cores per node: 80 Hardware detected on host node-c11a-021 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz Family: 6 Model: 85 Stepping: 7 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 2 Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 40] [ 1 41] [ 2 42] [ 3 43] [ 4 44] [ 5 45] [ 6 46] [ 7 47] [ 8 48] [ 9 49] [ 10 50] [ 11 51] [ 12 52] [ 13 53] [ 14 54] [ 15 55] [ 16 56] [ 17 57] [ 18 58] [ 19 59] Socket 1: [ 20 60] [ 21 61] [ 22 62] [ 23 63] [ 24 64] [ 25 65] [ 26 66] [ 27 67] [ 28 68] [ 29 69] [ 30 70] [ 31 71] [ 32 72] [ 33 73] [ 34 74] [ 35 75] [ 36 76] [ 37 77] [ 38 78] [ 39 79] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ https://doi.org/10.5281/zenodo.3243833 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 10 Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 1000000000000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 193110706 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 50000 nstvout = 0 nstfout = 0 nstlog = 50000 nstcalcenergy = 100 nstenergy = 50000 nstxout-compressed = 50000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.002 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.16 fourier-nx = 72 fourier-ny = 72 fourier-nz = 72 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Parrinello-Rahman pcoupltype = Isotropic nstpcouple = 10 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 13165.8 177192 ref-t: 338.15 338.15 tau-t: 0.1 0.1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 40, rlist from 1.002 to 1.103 This is simulation 0 out of 16 running as a composite GROMACS multi-simulation job. Setup for this simulation: Using 1 MPI process Using 10 OpenMP threads Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity System total charge: -0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05 Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073 Long Range LJ corr.: 1.8757e-04 Generated table with 1051 data points for Ewald. Tabscale = 500 points/nm Generated table with 1051 data points for LJ6. Tabscale = 500 points/nm Generated table with 1051 data points for LJ12. Tabscale = 500 points/nm Generated table with 1051 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1051 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1051 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a dual 4x8 pair-list setup updated with dynamic pruning: outer list: updated every 40 steps, buffer 0.103 nm, rlist 1.103 nm inner list: updated every 10 steps, buffer 0.002 nm, rlist 1.002 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 40 steps, buffer 0.220 nm, rlist 1.220 nm inner list: updated every 10 steps, buffer 0.041 nm, rlist 1.041 nm Using geometric Lennard-Jones combination rule Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 6709 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 95093 Atoms There are: 29403 VSites Initializing Replica Exchange Repl There are 16 replicas: Multi-checking the number of atoms ... OK Multi-checking the integrator ... OK Multi-checking init_step+nsteps ... OK Multi-checking first exchange step: init_step/-replex ... OK Multi-checking the temperature coupling ... OK Multi-checking the number of temperature coupling groups ... OK Multi-checking the pressure coupling ... OK Multi-checking free energy ... OK Multi-checking number of lambda states ... OK ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ Y. Sugita, Y. Okamoto Replica-exchange molecular dynamics method for protein folding Chem. Phys. Lett. 314 (1999) pp. 141-151 -------- -------- --- Thank You --- -------- -------- Repl Using Constant Pressure REMD. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ T. Okabe and M. Kawata and Y. Okamoto and M. Mikami Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble Chem. Phys. Lett. 335 (2001) pp. 435-439 -------- -------- --- Thank You --- -------- -------- Replica exchange in temperature 338.1 339.2 340.3 341.3 342.4 343.4 344.5 345.6 346.6 347.7 348.8 349.9 351.0 352.0 353.1 353.1 Repl p 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Replica exchange interval: 100 Replica random seed: 1581649625 Replica exchange information below: ex and x = exchange, pr = probability Started mdrun on rank 0 Thu Jan 14 16:50:48 2021 Step Time 0 0.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14 1.48183e+04 8.55560e+02 6.37247e+03 9.89904e+03 5.17349e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.89608e+05 -1.24802e+04 -1.58305e+06 1.10076e+04 -1.31123e+06 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 2.68065e+05 -1.04317e+06 -1.04311e+06 3.38738e+02 -2.12783e+02 Pressure (bar) Constr. rmsd -5.62604e+00 2.91535e-05 Replica exchange at step 100 time 0.20000 Repl 0 <-> 1 dE_term = 2.979e+00 (kT) dpV = -3.525e-05 d = 2.979e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .05 .07 .00 .20 .01 1.0 .41 .93 Replica exchange at step 200 time 0.40000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .10 .27 .01 .00 .05 Replica exchange at step 300 time 0.60000 Repl 0 <-> 1 dE_term = 2.287e+00 (kT) dpV = 1.580e-04 d = 2.287e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .10 .86 .20 .17 .10 .29 1.0 1.0 Replica exchange at step 400 time 0.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .34 .02 .01 1.0 .39 .02 .06 Replica exchange at step 500 time 1.00000 Repl 0 <-> 1 dE_term = 1.810e+00 (kT) dpV = 1.019e-04 d = 1.810e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .16 .01 1.0 .09 .04 .27 .87 .94 Replica exchange at step 600 time 1.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .89 1.0 .04 .68 .03 .05 .10 Replica exchange at step 700 time 1.40000 Repl 0 <-> 1 dE_term = 1.335e-01 (kT) dpV = -1.531e-04 d = 1.333e-01 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .88 .03 .32 1.0 .06 1.0 .12 1.0 Replica exchange at step 800 time 1.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .70 .11 .01 .02 1.0 .41 .09 Replica exchange at step 900 time 1.80000 Repl 0 <-> 1 dE_term = 1.858e+00 (kT) dpV = -3.884e-05 d = 1.858e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .16 .00 .42 .59 .55 .25 .79 .94 Replica exchange at step 1000 time 2.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .24 .19 .01 .00 .28 .08 Replica exchange at step 1100 time 2.20000 Repl 0 <-> 1 dE_term = 2.058e+00 (kT) dpV = 1.482e-04 d = 2.058e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .13 .00 .87 .40 .55 .27 .62 .98 Replica exchange at step 1200 time 2.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .07 .07 .00 .00 .08 .01 .03 Replica exchange at step 1300 time 2.60000 Repl 0 <-> 1 dE_term = -2.784e+00 (kT) dpV = -2.628e-04 d = -2.784e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .01 .68 .34 1.0 1.0 .07 1.0 Replica exchange at step 1400 time 2.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .03 .11 .17 .01 .66 .17 Replica exchange at step 1500 time 3.00000 Repl 0 <-> 1 dE_term = 3.630e+00 (kT) dpV = 4.057e-05 d = 3.630e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .43 .25 .00 .77 .08 .00 .95 Replica exchange at step 1600 time 3.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 .09 .17 .40 1.0 .57 .11 Replica exchange at step 1700 time 3.40000 Repl 0 <-> 1 dE_term = 2.247e+00 (kT) dpV = -1.989e-05 d = 2.247e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 .03 .09 .01 .00 .43 .05 1.0 Replica exchange at step 1800 time 3.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .01 .00 .01 .08 1.0 1.0 1.0 Replica exchange at step 1900 time 3.80000 Repl 0 <-> 1 dE_term = 1.099e+00 (kT) dpV = -7.802e-05 d = 1.098e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .33 .00 .10 .02 .28 .03 .00 1.0 Replica exchange at step 2000 time 4.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 1.0 .54 1.0 .78 1.0 1.0 Replica exchange at step 2100 time 4.20000 Repl 0 <-> 1 dE_term = 1.089e+00 (kT) dpV = 9.854e-05 d = 1.089e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .34 .01 .15 .01 .00 .11 .00 1.0 Replica exchange at step 2200 time 4.40000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .21 .28 1.0 1.0 .06 .31 .19 Replica exchange at step 2300 time 4.60000 Repl 0 <-> 1 dE_term = 1.236e-01 (kT) dpV = 1.790e-04 d = 1.238e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .88 .00 .01 .51 .00 1.0 .40 .98 Replica exchange at step 2400 time 4.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .08 .14 .05 .01 .60 Replica exchange at step 2500 time 5.00000 Repl 0 <-> 1 dE_term = 1.718e+00 (kT) dpV = -5.266e-05 d = 1.718e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .18 .22 .01 1.0 .01 1.0 .42 .95 Replica exchange at step 2600 time 5.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 .01 .29 .09 .47 .75 .01 Replica exchange at step 2700 time 5.40000 Repl 0 <-> 1 dE_term = 3.655e-01 (kT) dpV = -3.625e-05 d = 3.655e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .69 .15 .01 1.0 .00 .10 .03 1.0 Replica exchange at step 2800 time 5.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .45 .01 .13 .03 1.0 .56 1.0 Replica exchange at step 2900 time 5.80000 Repl 0 <-> 1 dE_term = 1.758e+00 (kT) dpV = 1.410e-04 d = 1.758e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .17 .27 1.0 .17 .01 .22 .02 .99 Replica exchange at step 3000 time 6.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .48 .00 .00 .05 1.0 1.0 .66 Replica exchange at step 3100 time 6.20000 Repl 0 <-> 1 dE_term = 9.187e-01 (kT) dpV = 8.309e-05 d = 9.187e-01 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .40 1.0 .49 1.0 .11 1.0 .08 1.0 Replica exchange at step 3200 time 6.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .09 .05 1.0 1.0 .01 .04 Replica exchange at step 3300 time 6.60000 Repl 0 <-> 1 dE_term = 1.657e+00 (kT) dpV = 4.439e-04 d = 1.657e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .19 .06 .59 .24 .00 .11 1.0 .95 Replica exchange at step 3400 time 6.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .08 .64 .46 .60 .53 .01 .05 Replica exchange at step 3500 time 7.00000 Repl 0 <-> 1 dE_term = 3.409e+00 (kT) dpV = 2.891e-04 d = 3.409e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .10 .02 .01 .07 .40 .10 1.0 Replica exchange at step 3600 time 7.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .06 .06 .05 .14 .63 .02 .80 Replica exchange at step 3700 time 7.40000 Repl 0 <-> 1 dE_term = 2.351e+00 (kT) dpV = 1.541e-04 d = 2.351e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .10 .06 .13 .13 .02 1.0 .32 .99 Replica exchange at step 3800 time 7.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .05 .11 .01 .36 .01 .15 .04 Replica exchange at step 3900 time 7.80000 Repl 0 <-> 1 dE_term = 5.901e-01 (kT) dpV = -4.588e-05 d = 5.901e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .55 .05 .46 .35 1.0 .31 .00 1.0 Replica exchange at step 4000 time 8.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .89 .03 .01 .62 .09 .02 1.0 Replica exchange at step 4100 time 8.20000 Repl 0 <-> 1 dE_term = -1.124e+00 (kT) dpV = -3.688e-05 d = -1.124e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .04 1.0 .02 .36 .04 1.0 Replica exchange at step 4200 time 8.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .10 1.0 .09 .00 .03 .24 .54 Replica exchange at step 4300 time 8.60000 Repl 0 <-> 1 dE_term = 2.448e-01 (kT) dpV = -1.338e-04 d = 2.447e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .78 .04 .00 1.0 1.0 1.0 .00 .95 Replica exchange at step 4400 time 8.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .02 1.0 .08 .16 .17 1.0 1.0 Replica exchange at step 4500 time 9.00000 Repl 0 <-> 1 dE_term = -1.101e-02 (kT) dpV = 1.165e-04 d = -1.089e-02 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .97 .02 .01 .06 .03 .00 .97 Replica exchange at step 4600 time 9.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .00 .44 .61 .38 1.0 1.0 .19 Replica exchange at step 4700 time 9.40000 Repl 0 <-> 1 dE_term = 2.472e+00 (kT) dpV = -5.454e-05 d = 2.472e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .08 .42 .00 .00 1.0 .47 .91 1.0 Replica exchange at step 4800 time 9.60000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .04 .46 1.0 .19 1.0 .16 .30 Replica exchange at step 4900 time 9.80000 Repl 0 <-> 1 dE_term = 1.523e+00 (kT) dpV = -1.520e-05 d = 1.523e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .22 .61 .14 .00 .04 .06 .29 1.0 Replica exchange at step 5000 time 10.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .17 .02 .05 1.0 .92 .48 .00 Replica exchange at step 5100 time 10.20000 Repl 0 <-> 1 dE_term = 6.649e-01 (kT) dpV = 1.583e-04 d = 6.650e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .51 .34 .07 .56 .01 .00 .34 .96 Replica exchange at step 5200 time 10.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .01 .19 .01 .51 .45 .47 .01 Replica exchange at step 5300 time 10.60000 Repl 0 <-> 1 dE_term = -2.953e+00 (kT) dpV = -2.027e-04 d = -2.953e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .10 .97 1.0 .01 .01 .90 .92 Replica exchange at step 5400 time 10.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .10 .63 .01 .17 .80 1.0 .02 Replica exchange at step 5500 time 11.00000 Repl 0 <-> 1 dE_term = 3.585e+00 (kT) dpV = 2.203e-04 d = 3.585e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .06 .14 .02 .65 .02 .16 1.0 Replica exchange at step 5600 time 11.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .04 .00 .06 .21 .32 .18 Replica exchange at step 5700 time 11.40000 Repl 0 <-> 1 dE_term = 7.085e+00 (kT) dpV = 1.994e-04 d = 7.085e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .10 1.0 .02 .03 .06 .03 .97 Replica exchange at step 5800 time 11.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .05 1.0 .49 .19 .41 .52 .09 Replica exchange at step 5900 time 11.80000 Repl 0 <-> 1 dE_term = 5.367e-03 (kT) dpV = 7.804e-05 d = 5.445e-03 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .99 .22 1.0 .00 .22 .00 .24 1.0 Replica exchange at step 6000 time 12.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .06 .40 .48 1.0 .23 .25 .15 Replica exchange at step 6100 time 12.20000 Repl 0 <-> 1 dE_term = 1.879e+00 (kT) dpV = 1.566e-04 d = 1.879e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .15 .13 .31 .05 .15 .00 .25 1.0 Replica exchange at step 6200 time 12.40000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .08 .02 .12 .66 .01 Replica exchange at step 6300 time 12.60000 Repl 0 <-> 1 dE_term = 5.476e+00 (kT) dpV = 1.063e-04 d = 5.476e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .49 .73 .36 .01 .13 .25 1.0 Replica exchange at step 6400 time 12.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .83 .01 .07 .27 .09 .32 .03 Replica exchange at step 6500 time 13.00000 Repl 0 <-> 1 dE_term = 2.150e+00 (kT) dpV = 1.427e-04 d = 2.151e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .12 .85 .32 1.0 .00 .06 .10 .97 Replica exchange at step 6600 time 13.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .11 1.0 .14 .30 .10 .01 .01 Replica exchange at step 6700 time 13.40000 Repl 0 <-> 1 dE_term = -9.496e-02 (kT) dpV = 6.098e-05 d = -9.490e-02 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .01 .85 .08 .07 .41 1.0 1.0 Replica exchange at step 6800 time 13.60000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .28 .04 1.0 .00 .02 .01 Replica exchange at step 6900 time 13.80000 Repl 0 <-> 1 dE_term = -1.100e+00 (kT) dpV = -6.168e-05 d = -1.100e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .04 1.0 .06 1.0 1.0 .35 1.0 Replica exchange at step 7000 time 14.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 1.0 .40 .12 .02 .01 1.0 Replica exchange at step 7100 time 14.20000 Repl 0 <-> 1 dE_term = -4.803e-02 (kT) dpV = -2.002e-04 d = -4.823e-02 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .07 .81 .01 1.0 .74 1.0 .98 Replica exchange at step 7200 time 14.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .32 .05 .21 .22 .07 1.0 Replica exchange at step 7300 time 14.60000 Repl 0 <-> 1 dE_term = 4.472e+00 (kT) dpV = 2.629e-04 d = 4.473e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .01 1.0 .54 .01 1.0 .10 .95 Replica exchange at step 7400 time 14.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .94 .90 1.0 .00 .41 .05 .04 Replica exchange at step 7500 time 15.00000 Repl 0 <-> 1 dE_term = 7.712e+00 (kT) dpV = 4.497e-04 d = 7.712e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .31 .51 .41 .32 .41 .04 .91 Replica exchange at step 7600 time 15.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .36 .24 .04 .26 .15 .02 Replica exchange at step 7700 time 15.40000 Repl 0 <-> 1 dE_term = 5.071e+00 (kT) dpV = 1.234e-04 d = 5.071e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .02 1.0 .01 .00 .26 .01 1.0 Replica exchange at step 7800 time 15.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .30 .46 1.0 .20 .05 .01 Replica exchange at step 7900 time 15.80000 Repl 0 <-> 1 dE_term = 1.413e-01 (kT) dpV = -1.998e-04 d = 1.411e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .87 .02 1.0 .05 .02 .09 1.0 1.0 Replica exchange at step 8000 time 16.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 .33 .33 1.0 .50 1.0 .18 Replica exchange at step 8100 time 16.20000 Repl 0 <-> 1 dE_term = 2.740e+00 (kT) dpV = 2.154e-04 d = 2.740e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .06 .01 .03 .00 1.0 .04 .34 .97 Replica exchange at step 8200 time 16.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .02 1.0 .42 .01 1.0 1.0 .13 Replica exchange at step 8300 time 16.60000 Repl 0 <-> 1 dE_term = 4.573e+00 (kT) dpV = 1.634e-04 d = 4.573e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .14 .04 .34 .01 .01 .02 .90 Replica exchange at step 8400 time 16.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .13 .66 .05 .34 .81 .46 .02 Replica exchange at step 8500 time 17.00000 Repl 0 <-> 1 dE_term = 4.282e+00 (kT) dpV = 5.173e-05 d = 4.282e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .19 .83 .16 .01 .01 .61 1.0 Replica exchange at step 8600 time 17.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .27 .00 1.0 .47 .23 .03 Replica exchange at step 8700 time 17.40000 Repl 0 <-> 1 dE_term = 3.041e+00 (kT) dpV = 1.272e-05 d = 3.041e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .03 .05 .54 .26 .03 .06 1.0 Replica exchange at step 8800 time 17.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .67 1.0 .01 .60 .17 .01 .25 Replica exchange at step 8900 time 17.80000 Repl 0 <-> 1 dE_term = 3.730e+00 (kT) dpV = 2.391e-04 d = 3.730e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .09 .08 .08 .01 1.0 .05 1.0 Replica exchange at step 9000 time 18.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .09 .06 .65 .05 .10 .01 .31 Replica exchange at step 9100 time 18.20000 Repl 0 <-> 1 dE_term = 1.273e-01 (kT) dpV = 1.146e-04 d = 1.274e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .88 .39 .06 1.0 .01 1.0 .00 .99 Replica exchange at step 9200 time 18.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .05 .11 1.0 .04 .18 .02 1.0 Replica exchange at step 9300 time 18.60000 Repl 0 <-> 1 dE_term = 8.000e-01 (kT) dpV = 3.333e-05 d = 8.001e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .45 .05 .35 1.0 1.0 .43 1.0 1.0 Replica exchange at step 9400 time 18.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .04 .09 .19 .02 .10 .30 Replica exchange at step 9500 time 19.00000 Repl 0 <-> 1 dE_term = 5.092e-03 (kT) dpV = 1.433e-04 d = 5.236e-03 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .99 .01 1.0 .49 .02 .10 .01 .87 Replica exchange at step 9600 time 19.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .05 1.0 .01 1.0 .01 1.0 .00 Replica exchange at step 9700 time 19.40000 Repl 0 <-> 1 dE_term = -2.426e-01 (kT) dpV = -2.754e-04 d = -2.429e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .02 1.0 .27 .01 .14 .23 .94 Replica exchange at step 9800 time 19.60000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .73 .00 .00 1.0 .40 .89 .16 Replica exchange at step 9900 time 19.80000 Repl 0 <-> 1 dE_term = 1.135e+00 (kT) dpV = 5.624e-05 d = 1.135e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .32 .05 .79 1.0 .11 .07 .01 .95 Replica exchange at step 10000 time 20.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .19 .00 .19 .14 .20 1.0 .02 Replica exchange at step 10100 time 20.20000 Repl 0 <-> 1 dE_term = 3.211e+00 (kT) dpV = 8.872e-05 d = 3.211e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 1.0 1.0 .72 .32 .00 .03 1.0 Replica exchange at step 10200 time 20.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .37 .00 .12 .01 .16 .01 .01 Replica exchange at step 10300 time 20.60000 Repl 0 <-> 1 dE_term = 3.848e+00 (kT) dpV = 1.596e-04 d = 3.848e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .97 .34 .32 .09 .02 1.0 .98 Replica exchange at step 10400 time 20.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 .03 .04 .05 .56 .06 .47 Replica exchange at step 10500 time 21.00000 Repl 0 <-> 1 dE_term = 2.763e+00 (kT) dpV = 2.152e-04 d = 2.764e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .06 .08 1.0 .02 1.0 1.0 .01 .96 Replica exchange at step 10600 time 21.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .20 .03 .31 .32 .27 .06 .05 Replica exchange at step 10700 time 21.40000 Repl 0 <-> 1 dE_term = 2.117e+00 (kT) dpV = 2.497e-04 d = 2.118e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .12 .05 .14 .00 .08 1.0 .07 1.0 Replica exchange at step 10800 time 21.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .29 .00 .12 .43 .03 1.0 Replica exchange at step 10900 time 21.80000 Repl 0 <-> 1 dE_term = 4.263e+00 (kT) dpV = 1.992e-04 d = 4.263e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .00 .22 .09 .10 .04 .05 1.0 Replica exchange at step 11000 time 22.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .13 .57 .34 .67 1.0 Replica exchange at step 11100 time 22.20000 Repl 0 <-> 1 dE_term = 1.413e+00 (kT) dpV = -3.626e-05 d = 1.413e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .24 .74 1.0 .00 .53 .03 .18 1.0 Replica exchange at step 11200 time 22.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .23 .01 .63 1.0 .01 .20 .02 Replica exchange at step 11300 time 22.60000 Repl 0 <-> 1 dE_term = 1.101e+00 (kT) dpV = -2.026e-05 d = 1.101e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .33 .00 .00 .30 .98 .05 1.0 .93 Replica exchange at step 11400 time 22.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .18 .44 1.0 .86 .05 .30 .13 Replica exchange at step 11500 time 23.00000 Repl 0 <-> 1 dE_term = 3.067e+00 (kT) dpV = 1.578e-04 d = 3.067e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .05 .02 .07 .00 .10 .59 .02 .97 Replica exchange at step 11600 time 23.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .62 1.0 1.0 .13 .00 .61 .00 Replica exchange at step 11700 time 23.40000 Repl 0 <-> 1 dE_term = 4.317e+00 (kT) dpV = 2.310e-04 d = 4.317e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 1.0 .02 .02 .02 1.0 .04 1.0 Replica exchange at step 11800 time 23.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .11 .00 .26 .68 .00 1.0 .01 Replica exchange at step 11900 time 23.80000 Repl 0 <-> 1 dE_term = -1.799e+00 (kT) dpV = 1.227e-05 d = -1.799e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .59 .00 1.0 .05 .19 .97 Replica exchange at step 12000 time 24.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .77 .02 .58 .42 .02 .06 .20 Replica exchange at step 12100 time 24.20000 Repl 0 <-> 1 dE_term = -1.067e+00 (kT) dpV = 2.642e-04 d = -1.067e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .03 .22 .01 .32 .08 1.0 .98 Replica exchange at step 12200 time 24.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .62 .08 1.0 .08 .01 .25 Replica exchange at step 12300 time 24.60000 Repl 0 <-> 1 dE_term = 1.728e+00 (kT) dpV = -2.459e-04 d = 1.728e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .18 .06 .22 .26 .55 1.0 .80 .98 Replica exchange at step 12400 time 24.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .05 .53 .14 .04 1.0 1.0 Replica exchange at step 12500 time 25.00000 Repl 0 <-> 1 dE_term = 2.470e+00 (kT) dpV = -1.029e-04 d = 2.470e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .08 1.0 1.0 .01 .08 .06 .04 1.0 Replica exchange at step 12600 time 25.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .10 .06 1.0 .58 .61 .10 1.0 Replica exchange at step 12700 time 25.40000 Repl 0 <-> 1 dE_term = 1.575e+00 (kT) dpV = 9.700e-06 d = 1.575e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .21 .01 .06 .30 .00 .65 .08 .94 Replica exchange at step 12800 time 25.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .06 .10 .03 .09 .23 .35 Replica exchange at step 12900 time 25.80000 Repl 0 <-> 1 dE_term = -4.793e+00 (kT) dpV = -1.091e-04 d = -4.793e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .10 .04 .06 .04 .13 .10 1.0 Replica exchange at step 13000 time 26.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .08 .35 .97 .08 .03 .15 .13 Replica exchange at step 13100 time 26.20000 Repl 0 <-> 1 dE_term = 7.956e+00 (kT) dpV = 1.878e-04 d = 7.956e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .62 .02 .52 .23 .94 .01 1.0 Replica exchange at step 13200 time 26.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .01 .32 .04 1.0 .74 .01 .80 Replica exchange at step 13300 time 26.60000 Repl 0 <-> 1 dE_term = 4.372e-01 (kT) dpV = 7.053e-05 d = 4.373e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .65 .26 1.0 1.0 .08 .16 .03 .97 Replica exchange at step 13400 time 26.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .43 .10 1.0 .48 1.0 1.0 Replica exchange at step 13500 time 27.00000 Repl 0 <-> 1 dE_term = -7.801e-01 (kT) dpV = 1.214e-04 d = -7.799e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 .00 1.0 .00 .02 1.0 Replica exchange at step 13600 time 27.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .02 .02 .56 .42 1.0 1.0 .23 Replica exchange at step 13700 time 27.40000 Repl 0 <-> 1 dE_term = 2.257e+00 (kT) dpV = 5.673e-05 d = 2.257e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .10 .01 .02 .00 1.0 .00 .96 .95 Replica exchange at step 13800 time 27.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .03 .01 .18 1.0 .14 .26 Replica exchange at step 13900 time 27.80000 Repl 0 <-> 1 dE_term = -1.280e-02 (kT) dpV = -3.804e-06 d = -1.280e-02 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .04 1.0 1.0 .01 .30 1.0 Replica exchange at step 14000 time 28.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .01 .05 .04 .07 .02 Replica exchange at step 14100 time 28.20000 Repl 0 <-> 1 dE_term = 2.017e+00 (kT) dpV = 3.481e-05 d = 2.018e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .13 .01 .34 .17 .09 .07 .15 1.0 Replica exchange at step 14200 time 28.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 1.0 .27 .65 .00 .01 .01 Replica exchange at step 14300 time 28.60000 Repl 0 <-> 1 dE_term = 1.642e+00 (kT) dpV = -1.876e-04 d = 1.642e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .19 .05 .10 .11 .05 1.0 .89 .96 Replica exchange at step 14400 time 28.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .74 .05 .45 .02 .01 1.0 .07 Replica exchange at step 14500 time 29.00000 Repl 0 <-> 1 dE_term = -3.793e-01 (kT) dpV = 1.094e-04 d = -3.792e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .20 .10 .22 .47 .01 .05 .98 Replica exchange at step 14600 time 29.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .28 .08 .00 .01 .67 .03 Replica exchange at step 14700 time 29.40000 Repl 0 <-> 1 dE_term = 3.880e+00 (kT) dpV = 8.405e-05 d = 3.880e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .16 .20 .68 .44 .01 .29 .95 Replica exchange at step 14800 time 29.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .43 .10 .01 .01 .01 .01 .43 Replica exchange at step 14900 time 29.80000 Repl 0 <-> 1 dE_term = 6.535e+00 (kT) dpV = -2.410e-04 d = 6.535e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .28 .04 1.0 1.0 .12 1.0 1.0 Replica exchange at step 15000 time 30.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .08 1.0 .33 .26 .76 .01 .37 Replica exchange at step 15100 time 30.20000 Repl 0 <-> 1 dE_term = -2.221e-01 (kT) dpV = -4.288e-04 d = -2.226e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 1.0 .70 .00 .01 1.0 .21 1.0 Replica exchange at step 15200 time 30.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .01 1.0 1.0 .22 .22 .03 1.0 Replica exchange at step 15300 time 30.60000 Repl 0 <-> 1 dE_term = 6.375e-01 (kT) dpV = 2.065e-04 d = 6.377e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 15 Repl pr .53 .21 .75 .06 .02 .02 .16 .97 Replica exchange at step 15400 time 30.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 .48 .03 .04 1.0 .30 .22 Replica exchange at step 15500 time 31.00000 Repl 0 <-> 1 dE_term = 3.758e+00 (kT) dpV = 5.330e-05 d = 3.758e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .02 .00 .99 1.0 .61 .67 .00 1.0 Replica exchange at step 15600 time 31.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .59 .02 .00 .01 .04 .60 .10 Replica exchange at step 15700 time 31.40000 Repl 0 <-> 1 dE_term = 1.716e+00 (kT) dpV = 1.272e-04 d = 1.716e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .18 .00 .49 1.0 .50 .06 .08 1.0 Replica exchange at step 15800 time 31.60000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .03 .44 .09 .02 .39 .01 Replica exchange at step 15900 time 31.80000 Repl 0 <-> 1 dE_term = 3.365e-01 (kT) dpV = -2.522e-04 d = 3.362e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .71 .00 .05 .00 .40 .01 .36 1.0 Replica exchange at step 16000 time 32.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .58 1.0 1.0 .00 1.0 .59 Replica exchange at step 16100 time 32.20000 Repl 0 <-> 1 dE_term = 2.823e-01 (kT) dpV = 2.198e-04 d = 2.825e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .75 .02 .03 .15 1.0 .04 .02 1.0 Replica exchange at step 16200 time 32.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .53 .46 .13 .06 .08 .02 .09 Replica exchange at step 16300 time 32.60000 Repl 0 <-> 1 dE_term = 1.818e+00 (kT) dpV = 2.519e-05 d = 1.818e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .16 .00 .00 .15 .93 .28 .18 1.0 Replica exchange at step 16400 time 32.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 1.0 .29 .02 .33 .02 .01 Replica exchange at step 16500 time 33.00000 Repl 0 <-> 1 dE_term = -1.478e-01 (kT) dpV = 9.352e-06 d = -1.478e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .89 .00 .36 .13 .10 .19 1.0 Replica exchange at step 16600 time 33.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr 1.0 .02 1.0 .06 .14 .73 1.0 Replica exchange at step 16700 time 33.40000 Repl 0 <-> 1 dE_term = 4.683e+00 (kT) dpV = 1.741e-04 d = 4.684e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .03 1.0 .75 1.0 .00 .06 .94 Replica exchange at step 16800 time 33.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .09 .01 .71 .08 1.0 Replica exchange at step 16900 time 33.80000 Repl 0 <-> 1 dE_term = 2.000e+00 (kT) dpV = -4.523e-05 d = 2.000e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .14 .41 .01 .53 .13 .00 .08 .90 Replica exchange at step 17000 time 34.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .07 .19 .07 .03 1.0 .12 1.0 Replica exchange at step 17100 time 34.20000 Repl 0 <-> 1 dE_term = 1.725e+00 (kT) dpV = -2.276e-04 d = 1.724e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .18 .11 .21 .01 .02 .62 .02 1.0 Replica exchange at step 17200 time 34.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .01 .00 .02 .42 .13 1.0 Replica exchange at step 17300 time 34.60000 Repl 0 <-> 1 dE_term = 2.922e+00 (kT) dpV = -2.782e-04 d = 2.922e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .05 .09 .40 .02 .03 .13 .69 .93 Replica exchange at step 17400 time 34.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .00 1.0 .00 .02 1.0 .09 .04 Replica exchange at step 17500 time 35.00000 Repl 0 <-> 1 dE_term = 3.282e+00 (kT) dpV = 1.619e-04 d = 3.283e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 .02 1.0 1.0 .19 .03 1.0 .88 Replica exchange at step 17600 time 35.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .65 .01 .17 .00 .21 .08 .19 Replica exchange at step 17700 time 35.40000 Repl 0 <-> 1 dE_term = 6.636e+00 (kT) dpV = 4.578e-04 d = 6.637e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .33 .19 .12 1.0 .02 .02 1.0 Replica exchange at step 17800 time 35.60000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .06 .59 .00 .04 .71 .91 Replica exchange at step 17900 time 35.80000 Repl 0 <-> 1 dE_term = 4.059e+00 (kT) dpV = 8.550e-05 d = 4.059e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .19 .05 .21 .64 .33 .00 .98 Replica exchange at step 18000 time 36.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .27 1.0 .14 .01 .04 .30 Replica exchange at step 18100 time 36.20000 Repl 0 <-> 1 dE_term = 3.062e+00 (kT) dpV = 1.495e-04 d = 3.063e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .05 .01 .03 1.0 .21 .01 1.0 .89 Replica exchange at step 18200 time 36.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .06 .08 1.0 .06 1.0 .12 .03 Replica exchange at step 18300 time 36.60000 Repl 0 <-> 1 dE_term = 2.339e+00 (kT) dpV = -8.048e-05 d = 2.338e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .10 1.0 .23 1.0 .23 .00 .20 .95 Replica exchange at step 18400 time 36.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .07 1.0 .25 .03 .84 .07 .03 Replica exchange at step 18500 time 37.00000 Repl 0 <-> 1 dE_term = 2.434e+00 (kT) dpV = 7.845e-05 d = 2.434e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .09 .38 .01 .25 1.0 .06 .49 .98 Replica exchange at step 18600 time 37.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .05 .53 .08 .05 .52 .08 .04 Replica exchange at step 18700 time 37.40000 Repl 0 <-> 1 dE_term = -9.125e-01 (kT) dpV = 7.475e-05 d = -9.124e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .08 1.0 .12 .07 .01 .14 .99 Replica exchange at step 18800 time 37.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .39 .01 .10 .05 .01 1.0 .03 Replica exchange at step 18900 time 37.80000 Repl 0 <-> 1 dE_term = 3.143e+00 (kT) dpV = 8.322e-05 d = 3.143e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .04 .12 .06 1.0 1.0 1.0 1.0 .95 Replica exchange at step 19000 time 38.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 1.0 .41 1.0 .06 .02 .01 Replica exchange at step 19100 time 38.20000 Repl 0 <-> 1 dE_term = 1.875e+00 (kT) dpV = 9.581e-05 d = 1.875e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .15 .18 .01 .19 .02 .02 .55 1.0 Replica exchange at step 19200 time 38.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .05 .01 .86 .97 1.0 .12 .03 Replica exchange at step 19300 time 38.60000 Repl 0 <-> 1 dE_term = 5.823e+00 (kT) dpV = 1.772e-04 d = 5.823e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .16 .05 .02 .12 .00 1.0 .95 Replica exchange at step 19400 time 38.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .11 .00 .52 .02 .21 .01 .00 Replica exchange at step 19500 time 39.00000 Repl 0 <-> 1 dE_term = 2.984e+00 (kT) dpV = 8.812e-05 d = 2.984e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .05 .13 .08 .03 1.0 .03 1.0 .99 Replica exchange at step 19600 time 39.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .13 .29 .01 .02 .12 .01 Replica exchange at step 19700 time 39.40000 Repl 0 <-> 1 dE_term = 3.598e-01 (kT) dpV = -2.341e-04 d = 3.595e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .70 .12 .15 1.0 .23 .15 1.0 .99 Replica exchange at step 19800 time 39.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .43 .20 .01 .00 .02 .07 Replica exchange at step 19900 time 39.80000 Repl 0 <-> 1 dE_term = 4.216e-01 (kT) dpV = 2.655e-04 d = 4.218e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .66 .64 .28 .01 1.0 .28 .94 1.0 Replica exchange at step 20000 time 40.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .08 .17 .00 .08 .01 .22 Replica exchange at step 20100 time 40.20000 Repl 0 <-> 1 dE_term = 7.087e+00 (kT) dpV = 4.204e-04 d = 7.088e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .00 1.0 1.0 .23 1.0 .07 .98 Replica exchange at step 20200 time 40.40000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .05 1.0 .00 .01 .08 .34 Replica exchange at step 20300 time 40.60000 Repl 0 <-> 1 dE_term = 4.930e+00 (kT) dpV = 1.975e-05 d = 4.930e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 .37 .25 1.0 1.0 .23 .11 1.0 Replica exchange at step 20400 time 40.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .28 .30 .02 .03 .04 .15 Replica exchange at step 20500 time 41.00000 Repl 0 <-> 1 dE_term = 2.380e+00 (kT) dpV = 2.484e-04 d = 2.381e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .09 .63 .00 1.0 .56 .11 .39 .85 Replica exchange at step 20600 time 41.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .06 1.0 1.0 .05 .07 .02 .27 Replica exchange at step 20700 time 41.40000 Repl 0 <-> 1 dE_term = 1.433e+00 (kT) dpV = 6.186e-05 d = 1.433e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .24 .39 .24 .39 .36 .17 .18 1.0 Replica exchange at step 20800 time 41.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .01 .30 .32 .01 .30 1.0 Replica exchange at step 20900 time 41.80000 Repl 0 <-> 1 dE_term = 7.092e-01 (kT) dpV = 5.060e-05 d = 7.092e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .49 .19 .72 .22 .06 .11 .02 1.0 Replica exchange at step 21000 time 42.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .57 .00 .02 .53 .06 .00 .77 Replica exchange at step 21100 time 42.20000 Repl 0 <-> 1 dE_term = -1.832e+00 (kT) dpV = 4.067e-05 d = -1.832e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .02 .38 .01 .01 1.0 .07 1.0 Replica exchange at step 21200 time 42.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .08 .25 .80 .02 .34 .04 .53 Replica exchange at step 21300 time 42.60000 Repl 0 <-> 1 dE_term = 8.669e-01 (kT) dpV = 7.706e-05 d = 8.670e-01 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .42 1.0 1.0 .01 .05 .91 .16 1.0 Replica exchange at step 21400 time 42.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .12 .33 .77 .00 .02 .05 .42 Replica exchange at step 21500 time 43.00000 Repl 0 <-> 1 dE_term = 2.807e+00 (kT) dpV = 4.120e-05 d = 2.807e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 15 Repl pr .06 .28 .12 .00 .08 1.0 .16 .96 Replica exchange at step 21600 time 43.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .17 1.0 .36 .11 1.0 .05 Replica exchange at step 21700 time 43.40000 Repl 0 <-> 1 dE_term = 5.241e-01 (kT) dpV = -1.938e-05 d = 5.241e-01 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .59 .94 1.0 .01 1.0 .11 1.0 1.0 Replica exchange at step 21800 time 43.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .25 .05 .08 .08 .09 1.0 .17 Replica exchange at step 21900 time 43.80000 Repl 0 <-> 1 dE_term = 5.464e+00 (kT) dpV = 1.638e-04 d = 5.464e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .94 .53 .28 .27 .01 .07 .96 Replica exchange at step 22000 time 44.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .11 .01 .00 .01 .45 .13 .22 Replica exchange at step 22100 time 44.20000 Repl 0 <-> 1 dE_term = 5.753e+00 (kT) dpV = 6.303e-04 d = 5.753e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 .23 1.0 .20 1.0 .17 1.0 Replica exchange at step 22200 time 44.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .18 1.0 1.0 .26 .43 .02 .59 Replica exchange at step 22300 time 44.60000 Repl 0 <-> 1 dE_term = 2.117e+00 (kT) dpV = 3.043e-04 d = 2.117e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .12 .34 1.0 .02 .14 .81 .02 1.0 Replica exchange at step 22400 time 44.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .70 .09 .36 .01 .00 .67 .70 Replica exchange at step 22500 time 45.00000 Repl 0 <-> 1 dE_term = 4.776e-01 (kT) dpV = 3.696e-05 d = 4.776e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .62 .00 .03 1.0 .16 .06 .00 .97 Replica exchange at step 22600 time 45.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .17 .28 .15 .00 .03 1.0 Replica exchange at step 22700 time 45.40000 Repl 0 <-> 1 dE_term = -2.481e+00 (kT) dpV = 3.339e-05 d = -2.481e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .04 1.0 .87 .07 .01 .03 1.0 Replica exchange at step 22800 time 45.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .05 .07 1.0 .41 .00 1.0 .94 Replica exchange at step 22900 time 45.80000 Repl 0 <-> 1 dE_term = 1.492e+00 (kT) dpV = -1.017e-04 d = 1.492e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .23 .03 .04 .03 .25 .52 .04 .87 Replica exchange at step 23000 time 46.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .37 .48 .03 .00 1.0 .00 Replica exchange at step 23100 time 46.20000 Repl 0 <-> 1 dE_term = 4.571e+00 (kT) dpV = 9.571e-05 d = 4.571e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .31 .02 .16 .62 .06 .43 1.0 Replica exchange at step 23200 time 46.40000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .02 .22 .31 .89 .02 1.0 1.0 Replica exchange at step 23300 time 46.60000 Repl 0 <-> 1 dE_term = 6.850e+00 (kT) dpV = 2.413e-04 d = 6.850e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 .03 .11 1.0 1.0 .03 .96 Replica exchange at step 23400 time 46.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .64 .77 .15 .08 .01 .00 1.0 Replica exchange at step 23500 time 47.00000 Repl 0 <-> 1 dE_term = 4.904e+00 (kT) dpV = 1.943e-04 d = 4.904e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .01 .04 .38 .34 1.0 1.0 .19 1.0 Replica exchange at step 23600 time 47.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .01 .16 .68 .01 .02 .11 Replica exchange at step 23700 time 47.40000 Repl 0 <-> 1 dE_term = 4.831e-01 (kT) dpV = -1.353e-04 d = 4.829e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .62 .38 .18 .14 1.0 1.0 .77 .99 Replica exchange at step 23800 time 47.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .00 1.0 .17 .01 .03 .00 Replica exchange at step 23900 time 47.80000 Repl 0 <-> 1 dE_term = -5.775e-01 (kT) dpV = -2.837e-05 d = -5.775e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .20 .04 .06 .53 1.0 1.0 1.0 Replica exchange at step 24000 time 48.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .03 .10 .30 .06 .00 .15 1.0 Replica exchange at step 24100 time 48.20000 Repl 0 <-> 1 dE_term = 2.785e+00 (kT) dpV = 1.572e-04 d = 2.785e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .06 1.0 .03 .05 .58 .47 .15 .98 Replica exchange at step 24200 time 48.40000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .03 1.0 .13 .18 .01 .01 Replica exchange at step 24300 time 48.60000 Repl 0 <-> 1 dE_term = 4.543e+00 (kT) dpV = 1.919e-04 d = 4.543e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .67 .30 .00 .01 .07 .90 1.0 Replica exchange at step 24400 time 48.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .09 .55 .01 .33 1.0 .04 .08 Replica exchange at step 24500 time 49.00000 Repl 0 <-> 1 dE_term = 1.947e+00 (kT) dpV = 2.030e-04 d = 1.947e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .14 .01 .05 .04 .03 .15 .14 .95 Replica exchange at step 24600 time 49.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .01 1.0 .00 1.0 .79 .09 .16 Replica exchange at step 24700 time 49.40000 Repl 0 <-> 1 dE_term = 3.534e+00 (kT) dpV = 1.097e-04 d = 3.534e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .06 .08 .12 .04 .01 .21 .89 Replica exchange at step 24800 time 49.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .04 1.0 .01 .38 1.0 .03 .23 Replica exchange at step 24900 time 49.80000 Repl 0 <-> 1 dE_term = 3.866e+00 (kT) dpV = 1.221e-04 d = 3.866e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 1.0 .45 .12 .13 .02 .06 1.0 Replica exchange at step 25000 time 50.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .00 .00 .37 .33 .04 .22 Replica exchange at step 25100 time 50.20000 Repl 0 <-> 1 dE_term = 4.396e+00 (kT) dpV = 1.828e-04 d = 4.396e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .15 .02 .01 .02 .99 1.0 Replica exchange at step 25200 time 50.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .04 .08 .07 .06 .00 .79 Replica exchange at step 25300 time 50.60000 Repl 0 <-> 1 dE_term = 1.172e+00 (kT) dpV = 1.156e-04 d = 1.172e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .31 .45 .08 .65 .08 .19 .33 .96 Replica exchange at step 25400 time 50.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .17 .12 .24 .25 .65 .00 .02 Replica exchange at step 25500 time 51.00000 Repl 0 <-> 1 dE_term = 2.100e+00 (kT) dpV = 6.333e-05 d = 2.100e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .12 .08 .00 .81 .08 1.0 .19 1.0 Replica exchange at step 25600 time 51.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .04 .61 .00 .03 1.0 .01 .10 Replica exchange at step 25700 time 51.40000 Repl 0 <-> 1 dE_term = 6.691e+00 (kT) dpV = 1.483e-04 d = 6.691e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .07 1.0 .43 .22 .07 .33 1.0 Replica exchange at step 25800 time 51.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .15 .19 .03 .11 .07 .04 .01 Replica exchange at step 25900 time 51.80000 Repl 0 <-> 1 dE_term = 4.342e+00 (kT) dpV = 2.504e-04 d = 4.342e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .01 .06 .04 1.0 .76 .09 .93 Replica exchange at step 26000 time 52.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .52 1.0 .00 .24 .06 .00 .27 Replica exchange at step 26100 time 52.20000 Repl 0 <-> 1 dE_term = 5.159e+00 (kT) dpV = 2.825e-04 d = 5.159e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .47 .04 .76 .00 .12 .49 .97 Replica exchange at step 26200 time 52.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .06 .01 .01 .55 1.0 .13 .09 Replica exchange at step 26300 time 52.60000 Repl 0 <-> 1 dE_term = 4.400e+00 (kT) dpV = 2.332e-04 d = 4.401e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 .87 .04 .04 .21 .00 1.0 Replica exchange at step 26400 time 52.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .79 .70 .00 1.0 1.0 .07 1.0 Replica exchange at step 26500 time 53.00000 Repl 0 <-> 1 dE_term = 2.582e+00 (kT) dpV = 1.850e-04 d = 2.582e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .08 .19 .18 .14 .81 .45 .01 1.0 Replica exchange at step 26600 time 53.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .01 .35 1.0 1.0 .18 .00 .29 Replica exchange at step 26700 time 53.40000 Repl 0 <-> 1 dE_term = 2.232e+00 (kT) dpV = -1.544e-05 d = 2.232e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 .05 .07 .01 .03 .21 .00 1.0 Replica exchange at step 26800 time 53.60000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .94 .40 .47 .07 .07 .05 Replica exchange at step 26900 time 53.80000 Repl 0 <-> 1 dE_term = 4.463e+00 (kT) dpV = -2.329e-04 d = 4.463e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .05 .12 .00 .03 .83 .03 1.0 Replica exchange at step 27000 time 54.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .73 .20 .11 1.0 .08 .67 .09 Replica exchange at step 27100 time 54.20000 Repl 0 <-> 1 dE_term = 4.303e+00 (kT) dpV = -2.333e-04 d = 4.303e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .00 .32 .00 .48 .23 .53 .92 Replica exchange at step 27200 time 54.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .13 .03 1.0 1.0 .05 .16 .00 Replica exchange at step 27300 time 54.60000 Repl 0 <-> 1 dE_term = 1.925e+00 (kT) dpV = -8.548e-05 d = 1.925e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .15 .12 1.0 .00 .00 .61 1.0 1.0 Replica exchange at step 27400 time 54.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .02 .03 1.0 .02 1.0 .03 .25 Replica exchange at step 27500 time 55.00000 Repl 0 <-> 1 dE_term = 2.381e+00 (kT) dpV = -6.083e-06 d = 2.381e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .09 .18 .06 .46 1.0 1.0 1.0 1.0 Replica exchange at step 27600 time 55.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .02 .00 .01 .04 .03 .90 Replica exchange at step 27700 time 55.40000 Repl 0 <-> 1 dE_term = -6.152e-02 (kT) dpV = 5.646e-05 d = -6.146e-02 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 .18 1.0 .07 .07 .94 Replica exchange at step 27800 time 55.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .03 .00 .01 .41 .08 .11 .08 Replica exchange at step 27900 time 55.80000 Repl 0 <-> 1 dE_term = -1.601e+00 (kT) dpV = -2.644e-05 d = -1.601e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .80 .46 1.0 .02 .01 1.0 Replica exchange at step 28000 time 56.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .03 .01 .02 .07 .00 1.0 .32 Replica exchange at step 28100 time 56.20000 Repl 0 <-> 1 dE_term = 2.615e-03 (kT) dpV = -9.871e-05 d = 2.516e-03 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .40 .00 .09 1.0 1.0 .00 .91 Replica exchange at step 28200 time 56.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .01 .07 1.0 .35 .24 1.0 .01 Replica exchange at step 28300 time 56.60000 Repl 0 <-> 1 dE_term = -1.353e+00 (kT) dpV = -8.562e-05 d = -1.353e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .29 .31 .58 .01 .28 .03 1.0 Replica exchange at step 28400 time 56.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .00 .06 .00 1.0 1.0 .81 .01 Replica exchange at step 28500 time 57.00000 Repl 0 <-> 1 dE_term = -1.474e+00 (kT) dpV = 2.622e-04 d = -1.474e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .06 .04 .03 .39 .13 .12 .90 Replica exchange at step 28600 time 57.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .00 .85 .42 .02 .51 .02 .05 Replica exchange at step 28700 time 57.40000 Repl 0 <-> 1 dE_term = 1.924e+00 (kT) dpV = -8.076e-05 d = 1.924e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .15 .06 .92 .30 .32 .70 1.0 .98 Replica exchange at step 28800 time 57.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .29 1.0 .03 .01 .02 .00 .01 Replica exchange at step 28900 time 57.80000 Repl 0 <-> 1 dE_term = 6.244e+00 (kT) dpV = 5.168e-06 d = 6.244e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .31 .07 .02 .20 .01 .84 1.0 Replica exchange at step 29000 time 58.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .22 .32 .01 .01 1.0 1.0 Replica exchange at step 29100 time 58.20000 Repl 0 <-> 1 dE_term = 4.085e+00 (kT) dpV = 9.123e-05 d = 4.085e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .26 .02 .05 1.0 .02 .01 .95 Replica exchange at step 29200 time 58.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .15 .23 1.0 .06 .10 .68 .03 Replica exchange at step 29300 time 58.60000 Repl 0 <-> 1 dE_term = 4.575e+00 (kT) dpV = 3.442e-04 d = 4.575e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .01 .01 .69 .50 1.0 .03 .01 1.0 Replica exchange at step 29400 time 58.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .56 .02 .01 .39 .44 .01 Replica exchange at step 29500 time 59.00000 Repl 0 <-> 1 dE_term = 7.696e-01 (kT) dpV = 1.523e-04 d = 7.698e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .46 .00 1.0 .08 .02 .01 .00 1.0 Replica exchange at step 29600 time 59.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .32 1.0 .00 1.0 1.0 1.0 .23 Replica exchange at step 29700 time 59.40000 Repl 0 <-> 1 dE_term = 1.927e+00 (kT) dpV = -4.763e-06 d = 1.927e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .15 .41 1.0 .18 .00 .03 1.0 .90 Replica exchange at step 29800 time 59.60000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .04 .48 .01 1.0 .08 .11 .00 Replica exchange at step 29900 time 59.80000 Repl 0 <-> 1 dE_term = 1.684e+00 (kT) dpV = 4.172e-05 d = 1.684e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .19 .13 .07 .26 .91 1.0 .03 1.0 Replica exchange at step 30000 time 60.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .05 .54 .00 .01 .05 .77 .56 Replica exchange at step 30100 time 60.20000 Repl 0 <-> 1 dE_term = 1.662e+00 (kT) dpV = -3.424e-06 d = 1.662e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .19 1.0 .00 .14 .03 .01 .00 .86 Replica exchange at step 30200 time 60.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .02 1.0 .34 .02 .01 1.0 .01 Replica exchange at step 30300 time 60.60000 Repl 0 <-> 1 dE_term = 1.870e+00 (kT) dpV = 4.233e-05 d = 1.870e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .15 .18 .27 1.0 .55 .31 1.0 1.0 Replica exchange at step 30400 time 60.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .03 .03 .02 .00 .19 .08 Replica exchange at step 30500 time 61.00000 Repl 0 <-> 1 dE_term = 1.915e+00 (kT) dpV = -1.325e-04 d = 1.915e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .15 .35 .97 1.0 .57 .13 1.0 .98 Replica exchange at step 30600 time 61.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .29 .00 .16 1.0 .04 .09 .77 Replica exchange at step 30700 time 61.40000 Repl 0 <-> 1 dE_term = 3.442e+00 (kT) dpV = -1.671e-04 d = 3.441e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .03 .47 .08 1.0 1.0 1.0 .04 1.0 Replica exchange at step 30800 time 61.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .69 .00 .15 .63 .01 1.0 1.0 Replica exchange at step 30900 time 61.80000 Repl 0 <-> 1 dE_term = 3.325e-01 (kT) dpV = 1.121e-05 d = 3.325e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .72 .82 1.0 1.0 .05 .05 .10 .92 Replica exchange at step 31000 time 62.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .41 .00 .48 .04 .20 .65 .03 Replica exchange at step 31100 time 62.20000 Repl 0 <-> 1 dE_term = -1.931e+00 (kT) dpV = -1.753e-04 d = -1.931e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .06 1.0 1.0 1.0 .01 .00 .97 Replica exchange at step 31200 time 62.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .54 .03 1.0 .03 .75 .85 1.0 Replica exchange at step 31300 time 62.60000 Repl 0 <-> 1 dE_term = 1.501e+00 (kT) dpV = 2.895e-04 d = 1.501e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .22 .06 1.0 1.0 .17 .05 .04 1.0 Replica exchange at step 31400 time 62.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .23 .02 .02 .14 .35 .64 1.0 Replica exchange at step 31500 time 63.00000 Repl 0 <-> 1 dE_term = 3.247e+00 (kT) dpV = 1.280e-04 d = 3.247e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .04 .14 .04 1.0 .12 .10 .09 .92 Replica exchange at step 31600 time 63.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .55 .09 .02 .01 .00 .00 .04 Replica exchange at step 31700 time 63.40000 Repl 0 <-> 1 dE_term = 3.861e+00 (kT) dpV = 4.804e-06 d = 3.861e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 15 Repl pr .02 .03 .54 .04 1.0 .02 1.0 .95 Replica exchange at step 31800 time 63.60000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .65 .03 .00 1.0 1.0 .16 .04 Replica exchange at step 31900 time 63.80000 Repl 0 <-> 1 dE_term = 3.670e+00 (kT) dpV = 4.032e-05 d = 3.670e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .86 1.0 1.0 .07 .02 1.0 .99 Replica exchange at step 32000 time 64.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .01 1.0 .00 1.0 .00 .12 .22 Replica exchange at step 32100 time 64.20000 Repl 0 <-> 1 dE_term = -1.088e+00 (kT) dpV = 2.185e-04 d = -1.088e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .13 1.0 .07 .33 .15 1.0 .92 Replica exchange at step 32200 time 64.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .00 .00 .10 .03 .02 .04 Replica exchange at step 32300 time 64.60000 Repl 0 <-> 1 dE_term = 1.340e+00 (kT) dpV = -6.607e-05 d = 1.340e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .26 .12 1.0 .08 .36 1.0 .35 1.0 Replica exchange at step 32400 time 64.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .50 .04 .88 .02 .00 .03 1.0 Replica exchange at step 32500 time 65.00000 Repl 0 <-> 1 dE_term = 8.767e-02 (kT) dpV = 5.189e-05 d = 8.772e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .92 .35 .10 .41 .01 1.0 .26 1.0 Replica exchange at step 32600 time 65.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .12 .01 .36 1.0 .04 .86 .34 Replica exchange at step 32700 time 65.40000 Repl 0 <-> 1 dE_term = 1.032e+00 (kT) dpV = -5.989e-07 d = 1.032e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .36 .00 .74 .08 .08 .09 1.0 .95 Replica exchange at step 32800 time 65.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .38 .08 .00 .08 .40 .13 .69 Replica exchange at step 32900 time 65.80000 Repl 0 <-> 1 dE_term = 1.002e-01 (kT) dpV = 1.531e-04 d = 1.003e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .90 .00 .02 1.0 .00 .12 .36 1.0 Replica exchange at step 33000 time 66.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .46 1.0 .74 1.0 1.0 .00 .05 Replica exchange at step 33100 time 66.20000 Repl 0 <-> 1 dE_term = 1.089e+00 (kT) dpV = -2.882e-04 d = 1.089e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .34 .02 .15 .10 .02 1.0 1.0 1.0 Replica exchange at step 33200 time 66.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .24 .13 .02 1.0 1.0 .01 .94 Replica exchange at step 33300 time 66.60000 Repl 0 <-> 1 dE_term = -1.315e+00 (kT) dpV = -2.978e-04 d = -1.316e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .10 .34 .02 .00 1.0 .19 1.0 Replica exchange at step 33400 time 66.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .21 .00 .50 1.0 1.0 .06 .26 Replica exchange at step 33500 time 67.00000 Repl 0 <-> 1 dE_term = 2.699e+00 (kT) dpV = -1.503e-05 d = 2.699e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .07 1.0 1.0 .05 .08 1.0 .01 1.0 Replica exchange at step 33600 time 67.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .07 .01 .14 1.0 .44 1.0 .68 Replica exchange at step 33700 time 67.40000 Repl 0 <-> 1 dE_term = 2.888e+00 (kT) dpV = -7.630e-05 d = 2.888e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .06 .09 .21 .48 .02 .57 .04 .98 Replica exchange at step 33800 time 67.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .40 .03 .15 .05 .03 .09 .01 Replica exchange at step 33900 time 67.80000 Repl 0 <-> 1 dE_term = 1.716e+00 (kT) dpV = -6.102e-05 d = 1.716e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .18 .05 .16 .03 .20 .01 .10 .99 Replica exchange at step 34000 time 68.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .14 1.0 1.0 .37 .08 1.0 .00 Replica exchange at step 34100 time 68.20000 Repl 0 <-> 1 dE_term = -1.592e+00 (kT) dpV = -1.134e-04 d = -1.592e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .03 .00 .01 .01 .00 .87 .97 Replica exchange at step 34200 time 68.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .21 .11 1.0 1.0 .67 .65 .00 Replica exchange at step 34300 time 68.60000 Repl 0 <-> 1 dE_term = 3.751e+00 (kT) dpV = 9.955e-07 d = 3.751e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .19 .00 .08 .43 .01 .90 1.0 Replica exchange at step 34400 time 68.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .13 1.0 .05 .07 .40 .00 Replica exchange at step 34500 time 69.00000 Repl 0 <-> 1 dE_term = 4.250e+00 (kT) dpV = 3.935e-04 d = 4.250e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .01 .28 .16 .00 .08 .08 1.0 Replica exchange at step 34600 time 69.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .37 .03 1.0 .11 .14 .01 Replica exchange at step 34700 time 69.40000 Repl 0 <-> 1 dE_term = 2.080e+00 (kT) dpV = 2.175e-04 d = 2.080e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .12 .00 .04 .06 .49 1.0 .54 1.0 Replica exchange at step 34800 time 69.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .16 .16 .01 .01 .24 .01 .22 Replica exchange at step 34900 time 69.80000 Repl 0 <-> 1 dE_term = -1.144e+00 (kT) dpV = 9.143e-05 d = -1.144e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .64 .23 .05 .02 .03 .90 Replica exchange at step 35000 time 70.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .22 .64 .13 .17 .21 .03 Replica exchange at step 35100 time 70.20000 Repl 0 <-> 1 dE_term = -1.802e-01 (kT) dpV = -2.911e-04 d = -1.804e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .01 .16 .05 1.0 .80 .03 1.0 Replica exchange at step 35200 time 70.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .35 .06 .06 .07 .01 .06 1.0 Replica exchange at step 35300 time 70.60000 Repl 0 <-> 1 dE_term = 1.951e+00 (kT) dpV = 2.224e-04 d = 1.951e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .14 .00 .05 .27 .07 .27 .14 .96 Replica exchange at step 35400 time 70.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .11 1.0 .17 .01 .11 .53 .25 Replica exchange at step 35500 time 71.00000 Repl 0 <-> 1 dE_term = 1.371e+00 (kT) dpV = -1.949e-04 d = 1.371e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .25 .27 .52 1.0 .08 .20 .68 1.0 Replica exchange at step 35600 time 71.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .21 .01 1.0 .08 .01 .14 .72 Replica exchange at step 35700 time 71.40000 Repl 0 <-> 1 dE_term = 4.073e+00 (kT) dpV = -1.794e-04 d = 4.073e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .23 .18 .16 .04 .06 .25 1.0 Replica exchange at step 35800 time 71.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .00 .04 .14 .32 .01 .00 .39 Replica exchange at step 35900 time 71.80000 Repl 0 <-> 1 dE_term = 6.830e-01 (kT) dpV = 1.866e-04 d = 6.832e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .50 .25 .24 1.0 .03 .42 .75 .93 Replica exchange at step 36000 time 72.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 .51 .02 .04 .67 .01 .02 Replica exchange at step 36100 time 72.20000 Repl 0 <-> 1 dE_term = -7.944e-01 (kT) dpV = -2.933e-04 d = -7.947e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .50 .99 .03 .00 .91 .23 1.0 Replica exchange at step 36200 time 72.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .10 .03 .07 .77 1.0 1.0 1.0 Replica exchange at step 36300 time 72.60000 Repl 0 <-> 1 dE_term = 1.913e+00 (kT) dpV = -1.490e-05 d = 1.913e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .15 1.0 .00 .01 .00 .18 .06 .95 Replica exchange at step 36400 time 72.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .04 .03 .91 1.0 .01 .16 .00 Replica exchange at step 36500 time 73.00000 Repl 0 <-> 1 dE_term = 3.652e+00 (kT) dpV = -5.512e-06 d = 3.652e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 1.0 .08 1.0 .07 1.0 .11 1.0 Replica exchange at step 36600 time 73.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .05 .21 .12 .01 .00 .41 1.0 Replica exchange at step 36700 time 73.40000 Repl 0 <-> 1 dE_term = 7.779e+00 (kT) dpV = 1.349e-04 d = 7.779e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .26 .04 .10 .12 1.0 .01 1.0 Replica exchange at step 36800 time 73.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .03 .13 .48 .08 .38 1.0 1.0 Replica exchange at step 36900 time 73.80000 Repl 0 <-> 1 dE_term = 4.216e+00 (kT) dpV = 6.461e-05 d = 4.217e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .02 1.0 .31 .25 .79 .96 Replica exchange at step 37000 time 74.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .03 .24 .47 .00 .22 .02 Replica exchange at step 37100 time 74.20000 Repl 0 <-> 1 dE_term = 1.467e+00 (kT) dpV = -1.666e-04 d = 1.466e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .23 .04 .12 .05 1.0 1.0 .24 .94 Replica exchange at step 37200 time 74.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .10 .36 .08 .26 .01 .24 .01 Replica exchange at step 37300 time 74.60000 Repl 0 <-> 1 dE_term = -1.474e-01 (kT) dpV = -1.289e-05 d = -1.474e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .08 .11 .00 .18 .19 .64 1.0 Replica exchange at step 37400 time 74.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .01 1.0 1.0 .01 .42 .12 Replica exchange at step 37500 time 75.00000 Repl 0 <-> 1 dE_term = -1.455e+00 (kT) dpV = -7.475e-05 d = -1.455e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 1.0 .09 1.0 .15 .22 1.0 Replica exchange at step 37600 time 75.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .03 .01 .11 .01 .14 .02 1.0 Replica exchange at step 37700 time 75.40000 Repl 0 <-> 1 dE_term = 1.800e+00 (kT) dpV = 1.398e-04 d = 1.800e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .17 1.0 1.0 .09 .00 1.0 .07 1.0 Replica exchange at step 37800 time 75.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .02 1.0 .01 .37 .04 .02 .38 Replica exchange at step 37900 time 75.80000 Repl 0 <-> 1 dE_term = -9.579e-01 (kT) dpV = 1.063e-04 d = -9.578e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .17 .05 .20 .14 .18 .10 1.0 Replica exchange at step 38000 time 76.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .05 .20 .12 .09 .19 .00 1.0 Replica exchange at step 38100 time 76.20000 Repl 0 <-> 1 dE_term = 3.677e+00 (kT) dpV = -2.524e-05 d = 3.677e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .90 .11 .08 .04 .48 1.0 1.0 Replica exchange at step 38200 time 76.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .21 .17 .65 .06 1.0 .83 .06 Replica exchange at step 38300 time 76.60000 Repl 0 <-> 1 dE_term = 4.956e+00 (kT) dpV = 3.846e-05 d = 4.956e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .11 .07 .01 .31 .00 .02 .99 Replica exchange at step 38400 time 76.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .00 1.0 .27 1.0 .23 .06 .02 Replica exchange at step 38500 time 77.00000 Repl 0 <-> 1 dE_term = -4.678e-01 (kT) dpV = -2.246e-04 d = -4.680e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .36 .02 .00 .01 .00 .01 1.0 Replica exchange at step 38600 time 77.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .00 .65 .38 .00 .83 1.0 .35 Replica exchange at step 38700 time 77.40000 Repl 0 <-> 1 dE_term = -5.614e-01 (kT) dpV = 2.773e-04 d = -5.611e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .09 1.0 .08 .03 .00 .92 Replica exchange at step 38800 time 77.60000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .02 .50 .01 .34 .13 .05 .44 Replica exchange at step 38900 time 77.80000 Repl 0 <-> 1 dE_term = 2.039e+00 (kT) dpV = -1.915e-04 d = 2.039e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .13 1.0 .40 .41 .05 1.0 .03 .94 Replica exchange at step 39000 time 78.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .32 .04 .04 .01 .11 .01 Replica exchange at step 39100 time 78.20000 Repl 0 <-> 1 dE_term = 6.859e+00 (kT) dpV = 2.371e-04 d = 6.860e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 .01 1.0 .00 1.0 .01 1.0 Replica exchange at step 39200 time 78.40000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 1.0 .46 .37 .31 .42 .18 Replica exchange at step 39300 time 78.60000 Repl 0 <-> 1 dE_term = 2.664e+00 (kT) dpV = 2.455e-04 d = 2.664e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 1.0 .00 .02 .11 .02 .10 1.0 Replica exchange at step 39400 time 78.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .38 .06 .43 .36 .11 .69 .55 Replica exchange at step 39500 time 79.00000 Repl 0 <-> 1 dE_term = 1.980e-01 (kT) dpV = -2.171e-05 d = 1.980e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .82 .02 .71 .00 .06 .14 .21 1.0 Replica exchange at step 39600 time 79.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .33 .03 .20 .06 .11 .34 .00 Replica exchange at step 39700 time 79.40000 Repl 0 <-> 1 dE_term = 6.664e-01 (kT) dpV = -2.103e-04 d = 6.662e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .51 1.0 .33 .09 .01 .02 .10 .97 Replica exchange at step 39800 time 79.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .07 .09 .01 .08 .05 .06 Replica exchange at step 39900 time 79.80000 Repl 0 <-> 1 dE_term = -3.977e+00 (kT) dpV = -2.966e-04 d = -3.977e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .69 .02 .05 .02 .05 1.0 Replica exchange at step 40000 time 80.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .66 .17 .87 1.0 .71 .12 .00 Replica exchange at step 40100 time 80.20000 Repl 0 <-> 1 dE_term = 5.911e+00 (kT) dpV = 1.818e-04 d = 5.911e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .00 .05 .00 .06 .05 .02 .94 Replica exchange at step 40200 time 80.40000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .15 1.0 .57 .06 .05 1.0 .00 Writing checkpoint, step 40240 at Thu Jan 14 17:05:50 2021 Replica exchange at step 40300 time 80.60000 Repl 0 <-> 1 dE_term = 3.348e+00 (kT) dpV = 3.775e-05 d = 3.349e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .42 .05 .01 .11 .03 .08 1.0 Replica exchange at step 40400 time 80.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .13 .08 .04 .39 .45 1.0 .08 Replica exchange at step 40500 time 81.00000 Repl 0 <-> 1 dE_term = 4.360e+00 (kT) dpV = 1.181e-04 d = 4.360e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .27 .07 .62 .62 .00 .16 .99 Replica exchange at step 40600 time 81.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .34 .05 .04 .24 .58 .06 Replica exchange at step 40700 time 81.40000 Repl 0 <-> 1 dE_term = 1.036e+00 (kT) dpV = -1.175e-04 d = 1.035e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .36 .00 1.0 .07 .40 1.0 .38 1.0 Replica exchange at step 40800 time 81.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .11 .26 .19 .16 .01 .00 .80 Replica exchange at step 40900 time 81.80000 Repl 0 <-> 1 dE_term = 5.075e+00 (kT) dpV = 1.201e-05 d = 5.075e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .01 1.0 .02 .04 .67 .77 .98 Replica exchange at step 41000 time 82.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .19 .03 .36 1.0 .61 .01 .12 Replica exchange at step 41100 time 82.20000 Repl 0 <-> 1 dE_term = 6.268e+00 (kT) dpV = -1.679e-05 d = 6.268e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .02 .41 .03 .79 .05 .98 1.0 Replica exchange at step 41200 time 82.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .06 .20 .02 1.0 .02 .07 1.0 Replica exchange at step 41300 time 82.60000 Repl 0 <-> 1 dE_term = 6.648e+00 (kT) dpV = -8.361e-05 d = 6.648e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .01 1.0 .10 .16 .03 .03 .92 Replica exchange at step 41400 time 82.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .10 1.0 .68 .09 .02 .03 .41 Replica exchange at step 41500 time 83.00000 Repl 0 <-> 1 dE_term = 5.545e+00 (kT) dpV = 5.938e-05 d = 5.545e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .07 .28 .66 .02 1.0 .01 .96 Replica exchange at step 41600 time 83.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .20 .39 .35 .76 .06 .40 1.0 Replica exchange at step 41700 time 83.40000 Repl 0 <-> 1 dE_term = 4.207e+00 (kT) dpV = 7.872e-05 d = 4.207e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .01 .03 .06 .25 .01 .03 1.0 Replica exchange at step 41800 time 83.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .09 .01 .22 .02 1.0 .25 Replica exchange at step 41900 time 83.80000 Repl 0 <-> 1 dE_term = 4.762e+00 (kT) dpV = 1.447e-04 d = 4.762e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 .01 .20 .41 1.0 .12 1.0 .92 Replica exchange at step 42000 time 84.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .36 .01 1.0 .01 .00 .01 Replica exchange at step 42100 time 84.20000 Repl 0 <-> 1 dE_term = 1.263e-01 (kT) dpV = -6.055e-05 d = 1.263e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .88 .08 .09 .14 .03 1.0 .03 1.0 Replica exchange at step 42200 time 84.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .04 .01 .00 .60 .10 .15 1.0 Replica exchange at step 42300 time 84.60000 Repl 0 <-> 1 dE_term = 2.385e+00 (kT) dpV = 1.549e-04 d = 2.385e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .09 .78 1.0 .26 .06 .19 .10 1.0 Replica exchange at step 42400 time 84.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .60 .00 .02 .01 1.0 .33 .26 Replica exchange at step 42500 time 85.00000 Repl 0 <-> 1 dE_term = 3.975e+00 (kT) dpV = 3.484e-04 d = 3.975e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .04 1.0 1.0 .58 .04 .01 1.0 Replica exchange at step 42600 time 85.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr 1.0 .02 .07 .01 .84 1.0 .64 Replica exchange at step 42700 time 85.40000 Repl 0 <-> 1 dE_term = 4.679e-01 (kT) dpV = 9.899e-06 d = 4.679e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .63 .16 1.0 .31 .16 .08 .01 .94 Replica exchange at step 42800 time 85.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .01 .32 1.0 .01 1.0 1.0 1.0 Replica exchange at step 42900 time 85.80000 Repl 0 <-> 1 dE_term = 3.869e-01 (kT) dpV = -2.335e-04 d = 3.866e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .68 .23 .12 .91 .00 1.0 .00 .99 Replica exchange at step 43000 time 86.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .11 .15 .01 .32 .00 .17 .10 Replica exchange at step 43100 time 86.20000 Repl 0 <-> 1 dE_term = 2.978e+00 (kT) dpV = 1.227e-04 d = 2.978e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .05 1.0 .04 .46 .00 .39 .04 .94 Replica exchange at step 43200 time 86.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .67 .08 .03 .89 .06 .01 .41 Replica exchange at step 43300 time 86.60000 Repl 0 <-> 1 dE_term = 5.538e+00 (kT) dpV = 6.193e-05 d = 5.538e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .20 1.0 .34 .04 1.0 .03 .88 Replica exchange at step 43400 time 86.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .00 .01 .78 .97 .02 .05 Replica exchange at step 43500 time 87.00000 Repl 0 <-> 1 dE_term = 4.234e+00 (kT) dpV = -1.071e-04 d = 4.234e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .22 .46 .03 .39 .11 .01 1.0 Replica exchange at step 43600 time 87.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .06 .07 1.0 .02 .35 1.0 Replica exchange at step 43700 time 87.40000 Repl 0 <-> 1 dE_term = 8.456e-01 (kT) dpV = -7.630e-05 d = 8.455e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .43 .03 1.0 .03 .07 .16 .00 1.0 Replica exchange at step 43800 time 87.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .71 .01 .02 1.0 .00 1.0 .31 Replica exchange at step 43900 time 87.80000 Repl 0 <-> 1 dE_term = 1.964e+00 (kT) dpV = 7.313e-05 d = 1.965e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .14 .46 .70 .27 .03 1.0 .01 1.0 Replica exchange at step 44000 time 88.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .09 .01 1.0 .40 .30 .56 Replica exchange at step 44100 time 88.20000 Repl 0 <-> 1 dE_term = 3.766e+00 (kT) dpV = 2.272e-04 d = 3.767e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 1.0 .13 .09 .08 .03 .00 .99 Replica exchange at step 44200 time 88.40000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .15 1.0 .23 .03 1.0 .13 Replica exchange at step 44300 time 88.60000 Repl 0 <-> 1 dE_term = 1.143e+00 (kT) dpV = -1.194e-04 d = 1.142e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .32 .06 .00 .58 .03 1.0 .15 1.0 Replica exchange at step 44400 time 88.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .08 1.0 .23 .15 .01 .00 1.0 Replica exchange at step 44500 time 89.00000 Repl 0 <-> 1 dE_term = -2.449e+00 (kT) dpV = -2.637e-04 d = -2.450e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .66 .02 1.0 .08 .14 .02 .98 Replica exchange at step 44600 time 89.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .05 1.0 1.0 .01 1.0 .02 .11 Replica exchange at step 44700 time 89.40000 Repl 0 <-> 1 dE_term = 1.491e-01 (kT) dpV = 3.716e-04 d = 1.494e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .86 .46 .00 .20 .14 .89 .57 .93 Replica exchange at step 44800 time 89.60000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .35 .04 1.0 1.0 1.0 .27 .01 Replica exchange at step 44900 time 89.80000 Repl 0 <-> 1 dE_term = 5.972e+00 (kT) dpV = 7.611e-05 d = 5.972e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .00 .00 .30 .03 .08 .01 1.0 Replica exchange at step 45000 time 90.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .20 1.0 .81 .16 1.0 .02 .03 Replica exchange at step 45100 time 90.20000 Repl 0 <-> 1 dE_term = 4.766e+00 (kT) dpV = 2.309e-04 d = 4.766e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .08 .00 .01 .01 .08 .25 .92 Replica exchange at step 45200 time 90.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .08 .10 .20 1.0 .28 .28 .06 Replica exchange at step 45300 time 90.60000 Repl 0 <-> 1 dE_term = 3.288e+00 (kT) dpV = 1.933e-04 d = 3.288e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .04 .01 .37 .04 .19 1.0 .02 1.0 Replica exchange at step 45400 time 90.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .02 .02 .59 .05 .21 1.0 Replica exchange at step 45500 time 91.00000 Repl 0 <-> 1 dE_term = 6.528e-01 (kT) dpV = -9.308e-06 d = 6.528e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .52 .05 .37 .20 .02 .14 .05 .94 Replica exchange at step 45600 time 91.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .15 .00 .71 .94 .49 .04 .17 Replica exchange at step 45700 time 91.40000 Repl 0 <-> 1 dE_term = 2.426e-01 (kT) dpV = -9.973e-05 d = 2.425e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .78 1.0 1.0 .15 .01 .04 .07 .99 Replica exchange at step 45800 time 91.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .00 .00 .03 .08 .00 .02 .21 Replica exchange at step 45900 time 91.80000 Repl 0 <-> 1 dE_term = 4.963e-01 (kT) dpV = -3.245e-05 d = 4.963e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 15 Repl pr .61 .82 .12 .03 .00 1.0 .07 .92 Replica exchange at step 46000 time 92.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .04 .03 1.0 1.0 .37 .16 Replica exchange at step 46100 time 92.20000 Repl 0 <-> 1 dE_term = 2.654e+00 (kT) dpV = 3.877e-06 d = 2.654e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .02 .15 .04 .08 .09 .00 .98 Replica exchange at step 46200 time 92.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .03 .19 .07 .11 .69 .35 .17 Replica exchange at step 46300 time 92.60000 Repl 0 <-> 1 dE_term = 2.822e+00 (kT) dpV = 6.681e-06 d = 2.822e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .06 .01 .05 .17 .12 .06 .01 1.0 Replica exchange at step 46400 time 92.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .07 .11 .02 .08 .56 .44 Replica exchange at step 46500 time 93.00000 Repl 0 <-> 1 dE_term = 3.452e+00 (kT) dpV = 6.335e-05 d = 3.452e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .07 .73 .01 .02 .06 .10 .97 Replica exchange at step 46600 time 93.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .21 .81 .01 .38 .09 .60 .01 Replica exchange at step 46700 time 93.40000 Repl 0 <-> 1 dE_term = 2.375e+00 (kT) dpV = 6.616e-05 d = 2.376e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .09 .00 1.0 .00 .03 1.0 .03 1.0 Replica exchange at step 46800 time 93.60000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .11 1.0 .00 1.0 .53 .49 .23 Replica exchange at step 46900 time 93.80000 Repl 0 <-> 1 dE_term = 5.196e+00 (kT) dpV = 1.139e-04 d = 5.196e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .00 .12 1.0 .02 .41 .01 1.0 Replica exchange at step 47000 time 94.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr 1.0 1.0 .06 .02 1.0 .98 1.0 Replica exchange at step 47100 time 94.20000 Repl 0 <-> 1 dE_term = 1.396e+00 (kT) dpV = 8.767e-05 d = 1.396e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .25 .02 .00 .17 1.0 .00 .00 1.0 Replica exchange at step 47200 time 94.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .37 1.0 .65 .00 .40 1.0 .09 Replica exchange at step 47300 time 94.60000 Repl 0 <-> 1 dE_term = 3.602e+00 (kT) dpV = 1.067e-04 d = 3.602e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .05 .00 1.0 .04 .04 .00 1.0 Replica exchange at step 47400 time 94.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .57 .24 .43 .18 .17 .82 1.0 Replica exchange at step 47500 time 95.00000 Repl 0 <-> 1 dE_term = 5.719e+00 (kT) dpV = 4.809e-04 d = 5.719e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .04 .01 1.0 .55 .03 .00 1.0 Replica exchange at step 47600 time 95.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .07 .00 .07 .18 1.0 Replica exchange at step 47700 time 95.40000 Repl 0 <-> 1 dE_term = 4.285e+00 (kT) dpV = 9.685e-05 d = 4.285e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .42 1.0 .13 .37 .14 .13 .94 Replica exchange at step 47800 time 95.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .00 .02 .30 .08 .06 .02 Replica exchange at step 47900 time 95.80000 Repl 0 <-> 1 dE_term = 3.179e+00 (kT) dpV = 9.322e-05 d = 3.180e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .04 .40 1.0 .05 .07 .28 .34 .99 Replica exchange at step 48000 time 96.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .00 .01 .92 1.0 .14 .00 .97 Replica exchange at step 48100 time 96.20000 Repl 0 <-> 1 dE_term = 2.886e+00 (kT) dpV = 1.698e-04 d = 2.886e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .06 .73 .98 .97 .03 .26 .44 1.0 Replica exchange at step 48200 time 96.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .11 .41 .12 .06 .04 .02 1.0 Replica exchange at step 48300 time 96.60000 Repl 0 <-> 1 dE_term = 4.390e-02 (kT) dpV = 2.042e-04 d = 4.411e-02 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .96 1.0 .03 .24 .06 .08 .07 .99 Replica exchange at step 48400 time 96.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 .19 1.0 .14 .35 .17 .49 Replica exchange at step 48500 time 97.00000 Repl 0 <-> 1 dE_term = 4.479e+00 (kT) dpV = -1.566e-04 d = 4.479e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .21 .02 .17 .15 .74 .98 Replica exchange at step 48600 time 97.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .07 .16 .06 .64 .00 .35 .00 Replica exchange at step 48700 time 97.40000 Repl 0 <-> 1 dE_term = 1.179e+00 (kT) dpV = -9.821e-05 d = 1.179e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .31 1.0 1.0 .16 1.0 .03 .45 1.0 Replica exchange at step 48800 time 97.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .04 .34 .03 .00 .02 .10 Replica exchange at step 48900 time 97.80000 Repl 0 <-> 1 dE_term = 5.626e+00 (kT) dpV = 1.295e-04 d = 5.626e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .00 .05 .82 .03 .22 1.0 1.0 .95 Replica exchange at step 49000 time 98.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .01 .00 .03 .00 .02 .00 Replica exchange at step 49100 time 98.20000 Repl 0 <-> 1 dE_term = 3.887e+00 (kT) dpV = 1.670e-04 d = 3.887e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .33 .55 .63 .35 1.0 1.0 1.0 Replica exchange at step 49200 time 98.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .05 .11 .00 .12 .92 .02 .06 Replica exchange at step 49300 time 98.60000 Repl 0 <-> 1 dE_term = -3.493e-01 (kT) dpV = 3.968e-05 d = -3.493e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .21 .20 1.0 .33 1.0 .01 .91 Replica exchange at step 49400 time 98.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .05 .01 .14 .13 .87 .04 .06 Replica exchange at step 49500 time 99.00000 Repl 0 <-> 1 dE_term = 3.237e+00 (kT) dpV = 8.658e-05 d = 3.237e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .16 .59 .01 .29 .22 .47 1.0 Replica exchange at step 49600 time 99.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .23 .01 1.0 .00 .51 .06 Replica exchange at step 49700 time 99.40000 Repl 0 <-> 1 dE_term = 8.637e-01 (kT) dpV = 6.133e-05 d = 8.638e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .42 .03 .02 .01 .03 .04 .36 1.0 Replica exchange at step 49800 time 99.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .03 .19 .83 .01 .05 .04 Replica exchange at step 49900 time 99.80000 Repl 0 <-> 1 dE_term = -1.491e-01 (kT) dpV = 2.065e-04 d = -1.488e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .10 .01 1.0 .20 .06 1.0 Step Time 50000 100.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14 1.44813e+04 8.29072e+02 5.94086e+03 9.89590e+03 5.17087e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.90747e+05 -1.24509e+04 -1.58763e+06 1.05833e+04 -1.31590e+06 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 2.67183e+05 -1.04871e+06 -1.02357e+06 3.37624e+02 -2.11786e+02 Pressure (bar) Constr. rmsd -1.48891e+02 3.03811e-05 Replica exchange at step 50000 time 100.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .09 .15 .27 .00 .01 .33 Replica exchange at step 50100 time 100.20000 Repl 0 <-> 1 dE_term = -1.828e+00 (kT) dpV = -4.877e-04 d = -1.829e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .08 .55 .02 .06 .48 .09 .99 Replica exchange at step 50200 time 100.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .23 .07 .02 .20 .19 .00 .23 Replica exchange at step 50300 time 100.60000 Repl 0 <-> 1 dE_term = 6.133e+00 (kT) dpV = 4.026e-04 d = 6.133e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .00 .10 .07 .01 .01 .09 1.0 1.0 Replica exchange at step 50400 time 100.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .02 1.0 .04 .81 1.0 .02 .04 Replica exchange at step 50500 time 101.00000 Repl 0 <-> 1 dE_term = 1.924e+00 (kT) dpV = -7.373e-05 d = 1.924e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .15 1.0 .00 .18 .01 1.0 .95 .98 Replica exchange at step 50600 time 101.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .12 .07 1.0 .68 .90 .03 .00 Replica exchange at step 50700 time 101.40000 Repl 0 <-> 1 dE_term = 7.125e-01 (kT) dpV = -3.804e-05 d = 7.125e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .49 1.0 .00 .01 .06 1.0 .02 .96 Replica exchange at step 50800 time 101.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .27 .38 .71 .00 .01 .24 .02 Replica exchange at step 50900 time 101.80000 Repl 0 <-> 1 dE_term = 2.876e+00 (kT) dpV = -5.265e-05 d = 2.876e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .06 .11 .05 .04 .09 .00 .07 .93 Replica exchange at step 51000 time 102.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .04 .37 .22 .07 .14 1.0 1.0 Replica exchange at step 51100 time 102.20000 Repl 0 <-> 1 dE_term = -8.103e-01 (kT) dpV = -1.108e-04 d = -8.105e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .04 .04 .03 .07 .13 .92 Replica exchange at step 51200 time 102.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .05 .05 .03 .04 .22 .31 .53 Replica exchange at step 51300 time 102.60000 Repl 0 <-> 1 dE_term = -1.549e+00 (kT) dpV = 2.737e-05 d = -1.549e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .06 .05 .27 .02 .12 .94 Replica exchange at step 51400 time 102.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .44 .13 .17 .01 .25 .03 Replica exchange at step 51500 time 103.00000 Repl 0 <-> 1 dE_term = 3.225e+00 (kT) dpV = 1.779e-05 d = 3.225e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .04 .04 .03 .00 .08 1.0 .80 1.0 Replica exchange at step 51600 time 103.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .31 .06 .12 .22 .02 .05 .16 Replica exchange at step 51700 time 103.40000 Repl 0 <-> 1 dE_term = -5.586e-01 (kT) dpV = -1.537e-04 d = -5.588e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .70 1.0 .24 .06 .06 .46 .84 Replica exchange at step 51800 time 103.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .03 .01 .37 .20 1.0 1.0 .00 Replica exchange at step 51900 time 103.80000 Repl 0 <-> 1 dE_term = 3.085e+00 (kT) dpV = 7.736e-05 d = 3.085e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .05 .38 .09 .18 .00 .03 .68 1.0 Replica exchange at step 52000 time 104.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .24 .01 .01 .26 .89 .08 .07 Replica exchange at step 52100 time 104.20000 Repl 0 <-> 1 dE_term = 2.047e+00 (kT) dpV = -1.358e-04 d = 2.047e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .13 .26 1.0 .98 .00 .03 1.0 1.0 Replica exchange at step 52200 time 104.40000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .19 .45 .53 .07 .04 .32 .07 Replica exchange at step 52300 time 104.60000 Repl 0 <-> 1 dE_term = 5.643e+00 (kT) dpV = 4.521e-04 d = 5.643e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .00 1.0 .16 .00 .06 1.0 Replica exchange at step 52400 time 104.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .52 .11 .08 .01 .09 .11 .05 Replica exchange at step 52500 time 105.00000 Repl 0 <-> 1 dE_term = 4.219e+00 (kT) dpV = 1.870e-04 d = 4.219e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .21 .00 1.0 1.0 .01 .01 .94 Replica exchange at step 52600 time 105.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .10 1.0 .07 .13 .12 Replica exchange at step 52700 time 105.40000 Repl 0 <-> 1 dE_term = 3.794e+00 (kT) dpV = -3.973e-05 d = 3.794e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 1.0 .08 .01 .00 .10 .25 .96 Replica exchange at step 52800 time 105.60000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .75 .80 .11 .02 .17 .02 Replica exchange at step 52900 time 105.80000 Repl 0 <-> 1 dE_term = 2.767e+00 (kT) dpV = 1.143e-05 d = 2.767e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .06 .01 1.0 .65 .01 .41 .72 1.0 Replica exchange at step 53000 time 106.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 .00 .01 .08 .06 1.0 .01 Replica exchange at step 53100 time 106.20000 Repl 0 <-> 1 dE_term = -3.950e+00 (kT) dpV = -4.381e-05 d = -3.950e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .08 .08 .02 .08 .58 1.0 .95 Replica exchange at step 53200 time 106.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .41 .01 .00 1.0 .03 1.0 .02 Replica exchange at step 53300 time 106.60000 Repl 0 <-> 1 dE_term = 3.925e+00 (kT) dpV = 4.318e-06 d = 3.925e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .01 1.0 .03 .06 .01 .48 1.0 Replica exchange at step 53400 time 106.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .08 .03 1.0 1.0 1.0 .03 Replica exchange at step 53500 time 107.00000 Repl 0 <-> 1 dE_term = 9.378e-01 (kT) dpV = 1.467e-05 d = 9.378e-01 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .39 .89 .49 1.0 1.0 .01 .04 1.0 Replica exchange at step 53600 time 107.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .09 .03 .54 .01 .01 .17 .02 Replica exchange at step 53700 time 107.40000 Repl 0 <-> 1 dE_term = 2.525e+00 (kT) dpV = 2.272e-04 d = 2.525e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .08 .66 .63 .80 1.0 .05 .04 .98 Replica exchange at step 53800 time 107.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .18 .10 .30 .10 .04 .19 .13 Replica exchange at step 53900 time 107.80000 Repl 0 <-> 1 dE_term = 5.389e+00 (kT) dpV = 2.032e-04 d = 5.390e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 .28 .10 .79 1.0 .59 .97 Replica exchange at step 54000 time 108.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .12 .01 .91 1.0 .13 .11 1.0 Replica exchange at step 54100 time 108.20000 Repl 0 <-> 1 dE_term = 6.075e-01 (kT) dpV = 8.624e-05 d = 6.076e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 Repl pr .54 .15 .00 .02 .00 .05 .68 .93 Replica exchange at step 54200 time 108.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .26 1.0 .20 .02 .59 .14 Replica exchange at step 54300 time 108.60000 Repl 0 <-> 1 dE_term = 2.750e+00 (kT) dpV = 1.235e-04 d = 2.750e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .06 .86 .01 .09 .25 .01 1.0 .97 Replica exchange at step 54400 time 108.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .11 1.0 .24 .09 .06 .04 .01 Replica exchange at step 54500 time 109.00000 Repl 0 <-> 1 dE_term = 4.270e+00 (kT) dpV = 2.535e-04 d = 4.270e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .70 .00 .06 .05 .01 .02 .97 Replica exchange at step 54600 time 109.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .28 .10 .12 .01 .01 .28 1.0 Replica exchange at step 54700 time 109.40000 Repl 0 <-> 1 dE_term = 3.861e+00 (kT) dpV = 2.619e-04 d = 3.862e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .12 .18 .04 1.0 .01 .10 .95 Replica exchange at step 54800 time 109.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .59 .11 1.0 .07 1.0 .68 .02 Replica exchange at step 54900 time 109.80000 Repl 0 <-> 1 dE_term = 5.484e+00 (kT) dpV = 2.072e-04 d = 5.484e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .01 .00 .02 .18 .03 .01 1.0 Replica exchange at step 55000 time 110.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .55 .05 .46 .67 .08 .14 .32 Replica exchange at step 55100 time 110.20000 Repl 0 <-> 1 dE_term = 5.607e+00 (kT) dpV = -2.800e-05 d = 5.607e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .19 .03 .17 .13 .01 .03 .95 Replica exchange at step 55200 time 110.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .34 .69 1.0 1.0 .11 .08 Replica exchange at step 55300 time 110.60000 Repl 0 <-> 1 dE_term = 2.073e+00 (kT) dpV = 8.139e-05 d = 2.073e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .13 .03 .00 .01 1.0 .02 .02 1.0 Replica exchange at step 55400 time 110.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .06 .12 .15 .01 .22 .21 .17 Replica exchange at step 55500 time 111.00000 Repl 0 <-> 1 dE_term = 3.414e+00 (kT) dpV = 3.225e-04 d = 3.415e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .11 .04 .03 .27 .02 .02 .94 Replica exchange at step 55600 time 111.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .11 .09 .05 1.0 .16 Replica exchange at step 55700 time 111.40000 Repl 0 <-> 1 dE_term = 2.983e+00 (kT) dpV = 8.224e-05 d = 2.984e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .05 .72 .02 .03 .09 .34 .02 .93 Replica exchange at step 55800 time 111.60000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .23 .00 1.0 1.0 .01 .68 .02 Replica exchange at step 55900 time 111.80000 Repl 0 <-> 1 dE_term = 5.749e+00 (kT) dpV = 1.743e-04 d = 5.749e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .02 .00 .32 .20 .01 1.0 Replica exchange at step 56000 time 112.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .03 1.0 .41 .52 .01 1.0 Replica exchange at step 56100 time 112.20000 Repl 0 <-> 1 dE_term = 4.318e+00 (kT) dpV = 4.256e-04 d = 4.318e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .04 .18 .00 .69 .02 .45 .93 Replica exchange at step 56200 time 112.40000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .31 1.0 .52 .38 .16 .39 .57 Replica exchange at step 56300 time 112.60000 Repl 0 <-> 1 dE_term = 4.380e+00 (kT) dpV = 1.127e-04 d = 4.380e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .01 .05 .00 .35 .01 .00 1.0 Replica exchange at step 56400 time 112.80000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 1.0 .55 .21 .04 1.0 Replica exchange at step 56500 time 113.00000 Repl 0 <-> 1 dE_term = 2.660e+00 (kT) dpV = 9.162e-05 d = 2.660e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .07 .00 .04 .01 .13 .90 .10 1.0 Replica exchange at step 56600 time 113.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .28 1.0 1.0 1.0 1.0 .32 1.0 Replica exchange at step 56700 time 113.40000 Repl 0 <-> 1 dE_term = -2.585e+00 (kT) dpV = -3.045e-04 d = -2.585e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .21 .49 .01 .71 .54 .06 .95 Replica exchange at step 56800 time 113.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .11 1.0 .15 .11 .12 .02 Replica exchange at step 56900 time 113.80000 Repl 0 <-> 1 dE_term = 1.384e+00 (kT) dpV = 2.860e-04 d = 1.384e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .25 .76 .36 .01 1.0 .06 .07 1.0 Replica exchange at step 57000 time 114.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .06 .15 .42 .64 .12 .10 Replica exchange at step 57100 time 114.20000 Repl 0 <-> 1 dE_term = 9.240e-01 (kT) dpV = -8.834e-05 d = 9.239e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .40 .34 .04 .38 .06 .12 .32 .95 Replica exchange at step 57200 time 114.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .09 1.0 .13 .35 .27 .04 Replica exchange at step 57300 time 114.60000 Repl 0 <-> 1 dE_term = -7.422e-01 (kT) dpV = -1.989e-04 d = -7.424e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .01 .04 .01 .08 .03 1.0 Replica exchange at step 57400 time 114.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .02 1.0 .32 1.0 .02 1.0 1.0 Replica exchange at step 57500 time 115.00000 Repl 0 <-> 1 dE_term = 5.933e+00 (kT) dpV = 1.292e-04 d = 5.934e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .34 .02 .00 .22 .20 .18 .93 Replica exchange at step 57600 time 115.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .79 .17 1.0 1.0 .03 .01 .01 Replica exchange at step 57700 time 115.40000 Repl 0 <-> 1 dE_term = 3.655e+00 (kT) dpV = 1.147e-04 d = 3.655e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 15 Repl pr .03 .07 .07 .28 .63 1.0 .74 .88 Replica exchange at step 57800 time 115.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .34 .18 .01 .01 1.0 .01 1.0 Replica exchange at step 57900 time 115.80000 Repl 0 <-> 1 dE_term = 2.224e+00 (kT) dpV = 1.614e-04 d = 2.224e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 15 Repl pr .11 .01 .17 .48 .01 1.0 .14 .96 Replica exchange at step 58000 time 116.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .08 .05 .10 .07 .02 1.0 Replica exchange at step 58100 time 116.20000 Repl 0 <-> 1 dE_term = 3.395e+00 (kT) dpV = -2.223e-05 d = 3.395e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .01 1.0 .55 .83 .39 .00 1.0 Replica exchange at step 58200 time 116.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .22 .14 .09 .00 .34 .00 .24 Replica exchange at step 58300 time 116.60000 Repl 0 <-> 1 dE_term = 4.748e+00 (kT) dpV = -2.851e-05 d = 4.748e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 1.0 1.0 .36 .05 1.0 .31 .98 Replica exchange at step 58400 time 116.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .09 .02 .29 .21 .00 .06 Replica exchange at step 58500 time 117.00000 Repl 0 <-> 1 dE_term = 3.858e+00 (kT) dpV = 9.700e-05 d = 3.858e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .59 .71 .60 .00 .29 .17 .95 Replica exchange at step 58600 time 117.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .16 .03 1.0 .40 .19 1.0 Replica exchange at step 58700 time 117.40000 Repl 0 <-> 1 dE_term = 3.574e+00 (kT) dpV = 9.328e-06 d = 3.574e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .12 .00 1.0 .01 .27 1.0 1.0 Replica exchange at step 58800 time 117.60000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .01 1.0 .21 .58 .32 .00 .64 Replica exchange at step 58900 time 117.80000 Repl 0 <-> 1 dE_term = 9.378e-01 (kT) dpV = -5.858e-05 d = 9.377e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .39 .36 .00 .13 .04 .53 .00 .86 Replica exchange at step 59000 time 118.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .55 1.0 .42 .52 .18 .02 Replica exchange at step 59100 time 118.20000 Repl 0 <-> 1 dE_term = -4.295e-01 (kT) dpV = 6.381e-05 d = -4.295e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .10 .11 .05 .02 .09 .00 1.0 Replica exchange at step 59200 time 118.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .01 .04 1.0 .16 .03 1.0 1.0 Replica exchange at step 59300 time 118.60000 Repl 0 <-> 1 dE_term = 2.951e+00 (kT) dpV = 4.796e-06 d = 2.951e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 .18 .64 .12 .34 .25 .02 1.0 Replica exchange at step 59400 time 118.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .45 .02 .21 .02 .01 .07 1.0 Replica exchange at step 59500 time 119.00000 Repl 0 <-> 1 dE_term = 3.039e+00 (kT) dpV = 2.912e-04 d = 3.040e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 .00 .43 .03 .90 .40 .26 .99 Replica exchange at step 59600 time 119.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .19 .26 .28 .11 .00 .08 1.0 Replica exchange at step 59700 time 119.40000 Repl 0 <-> 1 dE_term = 3.523e+00 (kT) dpV = 1.947e-04 d = 3.523e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .00 .01 .00 .15 .11 .00 1.0 Replica exchange at step 59800 time 119.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .29 .29 .06 .00 1.0 1.0 Replica exchange at step 59900 time 119.80000 Repl 0 <-> 1 dE_term = 9.276e-02 (kT) dpV = 4.297e-05 d = 9.280e-02 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .91 .01 .13 .08 1.0 .27 1.0 .98 Replica exchange at step 60000 time 120.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .28 1.0 .00 .11 .12 1.0 1.0 Replica exchange at step 60100 time 120.20000 Repl 0 <-> 1 dE_term = 1.317e+00 (kT) dpV = 1.506e-04 d = 1.317e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .27 .00 .13 1.0 .06 1.0 .12 1.0 Replica exchange at step 60200 time 120.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .04 .25 .23 .36 .00 1.0 Replica exchange at step 60300 time 120.60000 Repl 0 <-> 1 dE_term = -1.364e+00 (kT) dpV = -9.166e-05 d = -1.364e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .92 1.0 .26 .33 .38 .08 .92 Replica exchange at step 60400 time 120.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .12 .06 .40 .10 .00 .05 Replica exchange at step 60500 time 121.00000 Repl 0 <-> 1 dE_term = -4.021e-01 (kT) dpV = 8.061e-05 d = -4.021e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 .02 .09 .03 .05 1.0 Replica exchange at step 60600 time 121.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .49 .00 .88 .17 1.0 .02 .62 Replica exchange at step 60700 time 121.40000 Repl 0 <-> 1 dE_term = 5.859e+00 (kT) dpV = 9.628e-06 d = 5.859e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 1.0 .00 .03 .00 .28 .98 Replica exchange at step 60800 time 121.60000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .02 1.0 .08 1.0 .02 .08 Replica exchange at step 60900 time 121.80000 Repl 0 <-> 1 dE_term = 8.712e-01 (kT) dpV = -3.785e-05 d = 8.711e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .42 .06 1.0 .18 .67 1.0 .03 1.0 Replica exchange at step 61000 time 122.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .03 .33 .08 .11 .00 .06 Replica exchange at step 61100 time 122.20000 Repl 0 <-> 1 dE_term = 1.233e+00 (kT) dpV = 9.684e-05 d = 1.233e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .29 .04 .07 .21 .07 1.0 .01 1.0 Replica exchange at step 61200 time 122.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .13 1.0 .12 .03 .46 .11 1.0 Replica exchange at step 61300 time 122.60000 Repl 0 <-> 1 dE_term = 3.838e+00 (kT) dpV = 1.250e-04 d = 3.838e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .43 .01 .20 .06 .81 .18 .97 Replica exchange at step 61400 time 122.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .01 .17 .07 .04 .01 .17 Replica exchange at step 61500 time 123.00000 Repl 0 <-> 1 dE_term = 5.216e+00 (kT) dpV = -1.224e-05 d = 5.216e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .52 .03 .50 .08 .18 .63 .99 Replica exchange at step 61600 time 123.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .01 .02 .19 .33 .05 .25 Replica exchange at step 61700 time 123.40000 Repl 0 <-> 1 dE_term = -7.845e-02 (kT) dpV = 1.646e-04 d = -7.828e-02 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 1.0 .10 .02 .04 1.0 Replica exchange at step 61800 time 123.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .79 .01 .14 .01 .14 .05 1.0 Replica exchange at step 61900 time 123.80000 Repl 0 <-> 1 dE_term = 4.025e+00 (kT) dpV = -1.368e-04 d = 4.025e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 1.0 1.0 .07 .05 .66 1.0 1.0 Replica exchange at step 62000 time 124.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .00 1.0 .40 .14 .00 1.0 Replica exchange at step 62100 time 124.20000 Repl 0 <-> 1 dE_term = 3.479e+00 (kT) dpV = -6.210e-05 d = 3.479e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .39 .02 .03 .01 1.0 .03 1.0 Replica exchange at step 62200 time 124.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .10 .02 .02 .63 .35 .32 1.0 Replica exchange at step 62300 time 124.60000 Repl 0 <-> 1 dE_term = 3.215e+00 (kT) dpV = 1.123e-04 d = 3.215e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .05 1.0 .06 .00 .07 .63 .98 Replica exchange at step 62400 time 124.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .54 .00 1.0 1.0 .01 .01 Replica exchange at step 62500 time 125.00000 Repl 0 <-> 1 dE_term = 5.911e-01 (kT) dpV = -6.142e-05 d = 5.910e-01 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .55 .01 1.0 1.0 .13 1.0 .46 1.0 Replica exchange at step 62600 time 125.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 1.0 .02 .01 .35 .04 .00 Replica exchange at step 62700 time 125.40000 Repl 0 <-> 1 dE_term = 2.564e+00 (kT) dpV = -3.477e-05 d = 2.564e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .08 1.0 .13 .54 .03 .44 .41 1.0 Replica exchange at step 62800 time 125.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 .06 .01 .12 .54 .00 .00 Replica exchange at step 62900 time 125.80000 Repl 0 <-> 1 dE_term = 2.423e+00 (kT) dpV = -5.667e-05 d = 2.423e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .09 .19 .01 1.0 .02 1.0 .27 1.0 Replica exchange at step 63000 time 126.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .25 .14 .28 1.0 .31 .00 .00 Replica exchange at step 63100 time 126.20000 Repl 0 <-> 1 dE_term = 5.353e+00 (kT) dpV = 4.729e-05 d = 5.353e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 1.0 1.0 1.0 .12 .01 .87 1.0 Replica exchange at step 63200 time 126.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .01 .01 .11 1.0 .02 .25 Replica exchange at step 63300 time 126.60000 Repl 0 <-> 1 dE_term = 1.286e+00 (kT) dpV = -1.798e-04 d = 1.286e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 15 Repl pr .28 .00 .67 .04 .03 .07 .74 .91 Replica exchange at step 63400 time 126.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .17 .01 .78 .23 .01 1.0 Replica exchange at step 63500 time 127.00000 Repl 0 <-> 1 dE_term = -3.348e-01 (kT) dpV = 6.314e-05 d = -3.348e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .02 1.0 .04 .01 .01 .26 .97 Replica exchange at step 63600 time 127.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .00 .16 .13 .86 .64 .02 .46 Replica exchange at step 63700 time 127.40000 Repl 0 <-> 1 dE_term = 3.022e+00 (kT) dpV = 3.442e-05 d = 3.022e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .05 1.0 .06 .80 .03 .18 .12 1.0 Replica exchange at step 63800 time 127.60000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .01 .12 .53 1.0 .00 .28 Replica exchange at step 63900 time 127.80000 Repl 0 <-> 1 dE_term = 2.003e+00 (kT) dpV = 3.014e-04 d = 2.003e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .13 .01 .04 .03 .00 .60 .17 1.0 Replica exchange at step 64000 time 128.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .70 .02 .05 1.0 1.0 .01 .49 Replica exchange at step 64100 time 128.20000 Repl 0 <-> 1 dE_term = 1.928e+00 (kT) dpV = 1.052e-04 d = 1.928e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .15 .66 .21 .11 .01 1.0 1.0 1.0 Replica exchange at step 64200 time 128.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .06 .01 .01 .00 .02 1.0 .08 Replica exchange at step 64300 time 128.60001 Repl 0 <-> 1 dE_term = 5.568e+00 (kT) dpV = 9.898e-05 d = 5.568e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .04 .15 .84 .25 .05 .04 1.0 Replica exchange at step 64400 time 128.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .20 .04 .02 .01 .11 .05 .05 Replica exchange at step 64500 time 129.00000 Repl 0 <-> 1 dE_term = 1.150e+00 (kT) dpV = 5.382e-05 d = 1.150e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .32 .39 1.0 1.0 .68 .30 .40 .99 Replica exchange at step 64600 time 129.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .95 .01 .22 .07 .01 .02 .16 Replica exchange at step 64700 time 129.39999 Repl 0 <-> 1 dE_term = 5.421e+00 (kT) dpV = 2.934e-04 d = 5.421e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .18 .13 1.0 .04 .07 1.0 Replica exchange at step 64800 time 129.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .06 .00 .00 .07 .66 1.0 .43 Replica exchange at step 64900 time 129.80000 Repl 0 <-> 1 dE_term = 5.040e+00 (kT) dpV = 2.459e-04 d = 5.041e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .22 1.0 .27 .01 1.0 1.0 Replica exchange at step 65000 time 130.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .01 .34 .02 .00 .06 .01 Replica exchange at step 65100 time 130.20000 Repl 0 <-> 1 dE_term = 2.222e+00 (kT) dpV = 9.292e-05 d = 2.222e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .11 .12 .08 .03 1.0 .27 .00 1.0 Replica exchange at step 65200 time 130.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .67 .00 .29 .15 .23 .01 1.0 Replica exchange at step 65300 time 130.60001 Repl 0 <-> 1 dE_term = 7.411e-01 (kT) dpV = -1.207e-04 d = 7.410e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .48 .03 .03 .01 .05 .01 1.0 .99 Replica exchange at step 65400 time 130.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .01 1.0 1.0 .28 .01 .01 Replica exchange at step 65500 time 131.00000 Repl 0 <-> 1 dE_term = 1.299e+00 (kT) dpV = -1.654e-04 d = 1.299e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .27 .09 .19 .00 .55 .01 .09 .93 Replica exchange at step 65600 time 131.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .63 .04 .76 1.0 .39 .18 1.0 Replica exchange at step 65700 time 131.39999 Repl 0 <-> 1 dE_term = 2.421e+00 (kT) dpV = -6.970e-05 d = 2.421e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .09 1.0 .01 .36 .11 .01 .01 1.0 Replica exchange at step 65800 time 131.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .04 .03 .14 .02 .68 .17 .77 Replica exchange at step 65900 time 131.80000 Repl 0 <-> 1 dE_term = 1.085e+00 (kT) dpV = 1.175e-04 d = 1.085e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .34 .36 .00 .00 .11 .03 .30 .87 Replica exchange at step 66000 time 132.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .07 .00 .53 .10 .54 .00 .26 Replica exchange at step 66100 time 132.20000 Repl 0 <-> 1 dE_term = 1.276e+00 (kT) dpV = -6.622e-05 d = 1.276e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .28 1.0 .03 .07 1.0 .96 .07 1.0 Replica exchange at step 66200 time 132.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .04 .12 .00 .03 .19 .27 Replica exchange at step 66300 time 132.60001 Repl 0 <-> 1 dE_term = 7.459e-01 (kT) dpV = 9.085e-05 d = 7.460e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .47 .03 .01 .30 .09 .02 .21 .97 Replica exchange at step 66400 time 132.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .13 .02 .16 .02 .10 1.0 .16 Replica exchange at step 66500 time 133.00000 Repl 0 <-> 1 dE_term = 7.641e-01 (kT) dpV = -5.678e-06 d = 7.641e-01 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .47 .88 .08 1.0 .13 .11 .00 1.0 Replica exchange at step 66600 time 133.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .00 .00 .22 .00 .24 .31 .44 Replica exchange at step 66700 time 133.39999 Repl 0 <-> 1 dE_term = 3.439e-01 (kT) dpV = 7.015e-05 d = 3.440e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .71 1.0 .09 .67 .02 .58 .00 1.0 Replica exchange at step 66800 time 133.60001 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .00 1.0 .08 .08 .12 .10 1.0 Replica exchange at step 66900 time 133.80000 Repl 0 <-> 1 dE_term = 1.494e+00 (kT) dpV = -1.329e-04 d = 1.494e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .22 .02 .00 .03 .03 1.0 .00 .95 Replica exchange at step 67000 time 134.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .06 1.0 .16 1.0 .46 .79 .01 Replica exchange at step 67100 time 134.20000 Repl 0 <-> 1 dE_term = -6.675e-02 (kT) dpV = -1.548e-05 d = -6.676e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .18 .19 .08 .03 .55 .55 1.0 Replica exchange at step 67200 time 134.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .91 .63 .16 .07 .01 .03 .00 Replica exchange at step 67300 time 134.60001 Repl 0 <-> 1 dE_term = 3.958e+00 (kT) dpV = 2.872e-05 d = 3.958e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .08 1.0 .76 .91 1.0 1.0 .97 Replica exchange at step 67400 time 134.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .57 .08 .16 .00 .04 .60 .01 Replica exchange at step 67500 time 135.00000 Repl 0 <-> 1 dE_term = 1.045e+00 (kT) dpV = 4.627e-04 d = 1.045e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .35 1.0 1.0 .52 .08 .01 .21 1.0 Replica exchange at step 67600 time 135.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .87 .01 .09 .23 .25 .06 1.0 Replica exchange at step 67700 time 135.39999 Repl 0 <-> 1 dE_term = 1.012e+00 (kT) dpV = 7.626e-05 d = 1.012e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .36 1.0 1.0 .75 .05 .01 .04 .94 Replica exchange at step 67800 time 135.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .01 .01 1.0 .05 1.0 1.0 Replica exchange at step 67900 time 135.80000 Repl 0 <-> 1 dE_term = -4.364e-01 (kT) dpV = -3.922e-04 d = -4.368e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .03 .66 .54 .19 .01 .01 1.0 Replica exchange at step 68000 time 136.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .37 .00 .00 .33 .03 .86 1.0 Replica exchange at step 68100 time 136.20000 Repl 0 <-> 1 dE_term = 1.724e+00 (kT) dpV = 2.367e-04 d = 1.724e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .18 .14 1.0 .01 .03 .06 .12 .94 Replica exchange at step 68200 time 136.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .10 1.0 .48 .12 .41 .01 Replica exchange at step 68300 time 136.60001 Repl 0 <-> 1 dE_term = 1.291e+00 (kT) dpV = -9.570e-05 d = 1.291e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .27 .15 .32 1.0 .57 .01 1.0 1.0 Replica exchange at step 68400 time 136.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .03 .19 .18 .02 .76 .12 .10 Replica exchange at step 68500 time 137.00000 Repl 0 <-> 1 dE_term = 9.788e-01 (kT) dpV = 3.108e-04 d = 9.791e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .38 .10 .02 1.0 .11 .01 1.0 .97 Replica exchange at step 68600 time 137.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .21 1.0 .28 .11 .01 .04 1.0 Replica exchange at step 68700 time 137.39999 Repl 0 <-> 1 dE_term = 5.947e-01 (kT) dpV = -2.240e-04 d = 5.945e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .55 .02 .06 .07 .33 .12 .64 1.0 Replica exchange at step 68800 time 137.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .34 .63 .14 .23 .00 .93 .17 Replica exchange at step 68900 time 137.80000 Repl 0 <-> 1 dE_term = 6.440e-01 (kT) dpV = 6.676e-05 d = 6.440e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .53 .05 .14 .01 .88 .29 .25 .95 Replica exchange at step 69000 time 138.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .01 .02 .51 1.0 .00 1.0 .01 Replica exchange at step 69100 time 138.20000 Repl 0 <-> 1 dE_term = 3.508e+00 (kT) dpV = 2.691e-04 d = 3.509e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .02 .99 .26 .58 .37 .14 1.0 Replica exchange at step 69200 time 138.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .07 .01 .01 .05 .00 .07 1.0 Replica exchange at step 69300 time 138.60001 Repl 0 <-> 1 dE_term = 7.039e+00 (kT) dpV = 2.589e-04 d = 7.039e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .04 1.0 1.0 .33 .03 .09 .96 Replica exchange at step 69400 time 138.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .58 .13 .01 .17 1.0 .55 .09 Replica exchange at step 69500 time 139.00000 Repl 0 <-> 1 dE_term = 6.519e+00 (kT) dpV = 2.043e-04 d = 6.519e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .01 1.0 .04 .42 .03 .31 1.0 Replica exchange at step 69600 time 139.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .15 .34 1.0 1.0 .22 .30 Replica exchange at step 69700 time 139.39999 Repl 0 <-> 1 dE_term = 4.592e+00 (kT) dpV = 1.657e-04 d = 4.593e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 .20 .33 .10 .97 .04 1.0 .89 Replica exchange at step 69800 time 139.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .91 .01 .98 .07 1.0 .01 Replica exchange at step 69900 time 139.80000 Repl 0 <-> 1 dE_term = -4.419e-01 (kT) dpV = -2.954e-06 d = -4.419e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .00 1.0 .59 .00 1.0 1.0 1.0 Replica exchange at step 70000 time 140.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .58 .33 .07 1.0 .18 .03 .05 Replica exchange at step 70100 time 140.20000 Repl 0 <-> 1 dE_term = -1.350e+00 (kT) dpV = -2.063e-05 d = -1.350e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 1.0 .13 .01 .15 .01 .95 Replica exchange at step 70200 time 140.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .23 .00 .21 .60 .05 .22 Replica exchange at step 70300 time 140.60001 Repl 0 <-> 1 dE_term = 2.085e+00 (kT) dpV = -5.673e-05 d = 2.085e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .12 .01 .53 1.0 .05 .00 .02 1.0 Replica exchange at step 70400 time 140.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .92 .13 .03 .07 1.0 1.0 1.0 Replica exchange at step 70500 time 141.00000 Repl 0 <-> 1 dE_term = 3.345e+00 (kT) dpV = 4.358e-05 d = 3.345e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 .07 1.0 .04 .03 .03 1.0 .94 Replica exchange at step 70600 time 141.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 .07 1.0 .58 .01 .20 .08 Replica exchange at step 70700 time 141.39999 Repl 0 <-> 1 dE_term = 1.628e+00 (kT) dpV = 1.627e-04 d = 1.629e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .20 .43 .07 .41 .52 .00 1.0 1.0 Replica exchange at step 70800 time 141.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .06 .01 .01 .17 .13 .80 Replica exchange at step 70900 time 141.80000 Repl 0 <-> 1 dE_term = 2.221e+00 (kT) dpV = 3.938e-04 d = 2.221e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 .50 .03 .05 .02 .03 .03 .93 Replica exchange at step 71000 time 142.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .03 .01 .42 .03 1.0 .09 Replica exchange at step 71100 time 142.20000 Repl 0 <-> 1 dE_term = -7.689e-01 (kT) dpV = 3.047e-04 d = -7.686e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .02 .21 .03 1.0 .01 .05 .99 Replica exchange at step 71200 time 142.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .11 1.0 .01 .13 .09 .64 .09 Replica exchange at step 71300 time 142.60001 Repl 0 <-> 1 dE_term = -1.109e+00 (kT) dpV = -5.140e-05 d = -1.109e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .24 .00 .60 .10 .00 1.0 Replica exchange at step 71400 time 142.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .08 .28 .02 1.0 .22 1.0 .27 Replica exchange at step 71500 time 143.00000 Repl 0 <-> 1 dE_term = -4.357e-01 (kT) dpV = -6.650e-05 d = -4.358e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .06 .01 .15 .17 1.0 .02 .97 Replica exchange at step 71600 time 143.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .28 1.0 .02 1.0 1.0 .26 .11 Replica exchange at step 71700 time 143.39999 Repl 0 <-> 1 dE_term = 4.340e+00 (kT) dpV = 7.276e-05 d = 4.340e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .21 .01 .05 .13 .04 .02 1.0 Replica exchange at step 71800 time 143.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .07 .35 .45 .34 .41 Replica exchange at step 71900 time 143.80000 Repl 0 <-> 1 dE_term = -7.831e-01 (kT) dpV = 2.174e-05 d = -7.831e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .05 .00 .07 .91 .03 .02 1.0 Replica exchange at step 72000 time 144.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .28 .57 1.0 .73 .01 1.0 1.0 Replica exchange at step 72100 time 144.20000 Repl 0 <-> 1 dE_term = 6.613e-01 (kT) dpV = -8.380e-05 d = 6.612e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .52 .57 .01 .01 .12 1.0 .00 .99 Replica exchange at step 72200 time 144.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .03 .49 .10 1.0 .01 .37 1.0 Replica exchange at step 72300 time 144.60001 Repl 0 <-> 1 dE_term = 1.551e-01 (kT) dpV = 1.624e-05 d = 1.551e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .86 .01 .51 .00 .07 .02 .03 .93 Replica exchange at step 72400 time 144.80000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .43 .98 1.0 1.0 .20 .75 .03 Replica exchange at step 72500 time 145.00000 Repl 0 <-> 1 dE_term = 5.962e-01 (kT) dpV = -4.980e-04 d = 5.957e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .55 .06 .43 .02 .09 .08 .13 1.0 Replica exchange at step 72600 time 145.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .44 .09 .09 .95 .01 .03 1.0 Replica exchange at step 72700 time 145.39999 Repl 0 <-> 1 dE_term = -7.814e-01 (kT) dpV = 2.337e-04 d = -7.812e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .04 .08 .00 .07 .34 .03 .96 Replica exchange at step 72800 time 145.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .18 .32 .40 .15 .09 .81 .11 Replica exchange at step 72900 time 145.80000 Repl 0 <-> 1 dE_term = 2.770e+00 (kT) dpV = 2.467e-04 d = 2.770e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .06 .01 .04 .03 .21 1.0 .02 1.0 Replica exchange at step 73000 time 146.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .26 .65 .01 .27 .01 Replica exchange at step 73100 time 146.20000 Repl 0 <-> 1 dE_term = 3.654e+00 (kT) dpV = -1.423e-04 d = 3.653e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .53 .05 .60 .02 .03 1.0 .98 Replica exchange at step 73200 time 146.39999 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .07 .13 1.0 .92 .29 .95 Replica exchange at step 73300 time 146.60001 Repl 0 <-> 1 dE_term = 3.553e+00 (kT) dpV = 1.287e-04 d = 3.553e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .02 .05 .28 .08 .01 .01 .91 Replica exchange at step 73400 time 146.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .03 1.0 .06 .45 1.0 1.0 1.0 Replica exchange at step 73500 time 147.00000 Repl 0 <-> 1 dE_term = 3.323e+00 (kT) dpV = -1.680e-05 d = 3.323e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .04 .05 .05 .00 .04 .40 .02 .89 Replica exchange at step 73600 time 147.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .07 1.0 1.0 .04 .18 .31 .00 Replica exchange at step 73700 time 147.39999 Repl 0 <-> 1 dE_term = 3.313e+00 (kT) dpV = -2.719e-04 d = 3.312e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .04 .00 .00 .12 .18 1.0 1.0 1.0 Replica exchange at step 73800 time 147.60001 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .23 1.0 .05 1.0 .02 .09 .02 Replica exchange at step 73900 time 147.80000 Repl 0 <-> 1 dE_term = 2.991e+00 (kT) dpV = -2.418e-05 d = 2.991e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .05 .00 .06 .19 1.0 .71 .14 .88 Replica exchange at step 74000 time 148.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .03 .14 .01 .04 .17 .28 Replica exchange at step 74100 time 148.20000 Repl 0 <-> 1 dE_term = 6.412e-01 (kT) dpV = 1.204e-04 d = 6.413e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .53 .04 .06 .05 .43 1.0 .04 1.0 Replica exchange at step 74200 time 148.39999 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .45 .04 .69 1.0 .01 .18 .23 Replica exchange at step 74300 time 148.60001 Repl 0 <-> 1 dE_term = 6.326e+00 (kT) dpV = 5.323e-05 d = 6.326e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .00 .01 .01 .19 .73 1.0 .01 .99 Replica exchange at step 74400 time 148.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 1.0 1.0 .02 .13 .68 .10 Replica exchange at step 74500 time 149.00000 Repl 0 <-> 1 dE_term = 2.944e+00 (kT) dpV = -3.632e-05 d = 2.944e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .05 .04 .12 .70 .17 .72 .01 1.0 Replica exchange at step 74600 time 149.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .57 1.0 .10 .00 .90 .02 .07 Replica exchange at step 74700 time 149.39999 Repl 0 <-> 1 dE_term = 5.228e-01 (kT) dpV = -5.241e-06 d = 5.228e-01 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .59 .01 .52 1.0 .79 .03 .00 .99 Replica exchange at step 74800 time 149.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 .40 .66 .00 .02 1.0 .18 Replica exchange at step 74900 time 149.80000 Repl 0 <-> 1 dE_term = -3.816e-01 (kT) dpV = 1.388e-05 d = -3.816e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .04 .08 .86 .47 .90 .10 .94 Replica exchange at step 75000 time 150.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .57 .02 .00 .05 .00 .24 Replica exchange at step 75100 time 150.20000 Repl 0 <-> 1 dE_term = 1.929e+00 (kT) dpV = 1.056e-04 d = 1.929e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .15 .73 .07 1.0 .05 1.0 .30 1.0 Replica exchange at step 75200 time 150.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .06 1.0 .00 .05 1.0 .00 .15 Replica exchange at step 75300 time 150.60001 Repl 0 <-> 1 dE_term = 1.204e+00 (kT) dpV = 9.138e-06 d = 1.204e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .30 .03 .52 1.0 .00 .10 .73 1.0 Replica exchange at step 75400 time 150.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .83 .04 .53 .70 .37 .27 Replica exchange at step 75500 time 151.00000 Repl 0 <-> 1 dE_term = 6.137e-01 (kT) dpV = 3.573e-05 d = 6.137e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .54 .04 .02 .05 .02 .01 .01 1.0 Replica exchange at step 75600 time 151.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .17 1.0 .21 .26 .82 .74 .29 Replica exchange at step 75700 time 151.39999 Repl 0 <-> 1 dE_term = 1.664e+00 (kT) dpV = 2.726e-04 d = 1.665e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .19 .24 .38 .04 .02 .06 .01 .97 Replica exchange at step 75800 time 151.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .00 .29 .17 .00 .92 .46 .10 Replica exchange at step 75900 time 151.80000 Repl 0 <-> 1 dE_term = 3.859e+00 (kT) dpV = 4.276e-04 d = 3.859e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .18 .08 .10 1.0 .34 .04 .97 Replica exchange at step 76000 time 152.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .27 .35 .96 .02 .13 .05 .65 Replica exchange at step 76100 time 152.20000 Repl 0 <-> 1 dE_term = 3.683e+00 (kT) dpV = 3.430e-04 d = 3.683e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .10 .03 .05 .09 .07 1.0 .95 Replica exchange at step 76200 time 152.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .20 1.0 1.0 .00 .53 .36 .09 Replica exchange at step 76300 time 152.60001 Repl 0 <-> 1 dE_term = 1.217e+00 (kT) dpV = 8.560e-05 d = 1.217e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .30 .43 .30 .15 1.0 .06 .07 1.0 Replica exchange at step 76400 time 152.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .18 .43 .01 .12 .07 .03 1.0 Replica exchange at step 76500 time 153.00000 Repl 0 <-> 1 dE_term = 1.945e+00 (kT) dpV = 1.947e-04 d = 1.945e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .14 .15 .12 .03 .36 .72 1.0 .98 Replica exchange at step 76600 time 153.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .35 .27 .02 .01 .01 .02 .12 Replica exchange at step 76700 time 153.39999 Repl 0 <-> 1 dE_term = 4.877e+00 (kT) dpV = 3.878e-04 d = 4.877e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .34 .29 .19 .08 .74 1.0 Replica exchange at step 76800 time 153.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .21 .05 .00 .09 .22 .19 .41 Replica exchange at step 76900 time 153.80000 Repl 0 <-> 1 dE_term = 2.211e+00 (kT) dpV = 2.641e-04 d = 2.211e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 .08 1.0 .44 .11 .06 .08 .88 Replica exchange at step 77000 time 154.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .14 .02 .22 .42 .04 .11 Replica exchange at step 77100 time 154.20000 Repl 0 <-> 1 dE_term = 4.184e+00 (kT) dpV = 4.010e-04 d = 4.185e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .06 .89 .05 .04 .01 .03 1.0 Replica exchange at step 77200 time 154.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .08 .18 .07 1.0 .26 1.0 Replica exchange at step 77300 time 154.60001 Repl 0 <-> 1 dE_term = -7.517e-01 (kT) dpV = 6.563e-05 d = -7.517e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .22 .02 1.0 .03 .03 .00 1.0 Replica exchange at step 77400 time 154.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .78 1.0 .06 .10 .02 .57 .06 Replica exchange at step 77500 time 155.00000 Repl 0 <-> 1 dE_term = 1.332e+00 (kT) dpV = -8.114e-05 d = 1.332e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .26 .03 .05 .09 1.0 .35 .08 .94 Replica exchange at step 77600 time 155.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .14 .07 .02 .01 1.0 .06 Replica exchange at step 77700 time 155.39999 Repl 0 <-> 1 dE_term = 4.084e+00 (kT) dpV = 2.724e-04 d = 4.084e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .02 1.0 1.0 .13 1.0 .61 .23 1.0 Replica exchange at step 77800 time 155.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .00 .01 .22 .01 .08 .44 Replica exchange at step 77900 time 155.80000 Repl 0 <-> 1 dE_term = 4.107e+00 (kT) dpV = 2.455e-04 d = 4.107e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .83 .08 .13 1.0 .15 .73 1.0 Replica exchange at step 78000 time 156.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .01 .01 .03 .00 1.0 .04 Replica exchange at step 78100 time 156.20000 Repl 0 <-> 1 dE_term = 3.015e+00 (kT) dpV = 6.810e-05 d = 3.015e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .05 .16 .05 .13 .27 .70 .90 Replica exchange at step 78200 time 156.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .34 .00 .05 .28 .02 .38 Replica exchange at step 78300 time 156.60001 Repl 0 <-> 1 dE_term = 6.335e+00 (kT) dpV = 1.260e-04 d = 6.335e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .50 1.0 .18 .64 .30 .14 .93 Replica exchange at step 78400 time 156.80000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .16 .07 .00 .41 .01 .53 Replica exchange at step 78500 time 157.00000 Repl 0 <-> 1 dE_term = 2.626e+00 (kT) dpV = 9.963e-05 d = 2.626e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .07 .44 .01 .12 .33 1.0 .07 1.0 Replica exchange at step 78600 time 157.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .07 1.0 .08 .02 .16 .01 .02 Replica exchange at step 78700 time 157.39999 Repl 0 <-> 1 dE_term = 4.028e-01 (kT) dpV = -7.928e-05 d = 4.028e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .67 .16 .14 .03 .34 .09 1.0 .95 Replica exchange at step 78800 time 157.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .06 1.0 .09 .22 .22 .02 .13 Replica exchange at step 78900 time 157.80000 Repl 0 <-> 1 dE_term = 3.354e+00 (kT) dpV = -7.479e-06 d = 3.354e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .41 .05 .02 1.0 .04 .01 .96 Replica exchange at step 79000 time 158.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .08 1.0 .20 .31 1.0 .07 .16 Replica exchange at step 79100 time 158.20000 Repl 0 <-> 1 dE_term = 3.356e+00 (kT) dpV = -1.134e-04 d = 3.356e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .69 .07 .00 .03 .06 1.0 .97 Replica exchange at step 79200 time 158.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .12 .38 .87 .53 .15 .68 .02 Replica exchange at step 79300 time 158.60001 Repl 0 <-> 1 dE_term = -5.864e-01 (kT) dpV = -1.803e-04 d = -5.866e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .02 .03 .00 .10 .00 .10 .98 Replica exchange at step 79400 time 158.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .26 .30 .81 .21 .78 .01 Replica exchange at step 79500 time 159.00000 Repl 0 <-> 1 dE_term = 4.115e+00 (kT) dpV = -4.790e-05 d = 4.115e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .07 .01 .03 1.0 .01 1.0 1.0 Replica exchange at step 79600 time 159.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .22 .02 1.0 1.0 .00 Replica exchange at step 79700 time 159.39999 Repl 0 <-> 1 dE_term = 1.712e+00 (kT) dpV = 2.013e-05 d = 1.712e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .18 .03 .02 .08 1.0 .14 .21 1.0 Replica exchange at step 79800 time 159.60001 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .38 .55 1.0 .21 .09 .01 .01 Replica exchange at step 79900 time 159.80000 Repl 0 <-> 1 dE_term = 2.116e+00 (kT) dpV = -1.676e-04 d = 2.116e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .12 .01 .02 .01 .04 .38 1.0 .99 Replica exchange at step 80000 time 160.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .00 .02 1.0 .25 .34 .09 Replica exchange at step 80100 time 160.20000 Repl 0 <-> 1 dE_term = 2.305e+00 (kT) dpV = -1.015e-04 d = 2.305e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .10 .02 .21 .00 .00 1.0 .03 1.0 Replica exchange at step 80200 time 160.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .05 .07 .38 .06 .00 1.0 Writing checkpoint, step 80240 at Thu Jan 14 17:20:49 2021 Replica exchange at step 80300 time 160.60001 Repl 0 <-> 1 dE_term = 1.711e-01 (kT) dpV = -9.151e-05 d = 1.710e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .84 1.0 .01 .12 .06 .13 .25 1.0 Replica exchange at step 80400 time 160.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .17 1.0 .02 .04 1.0 .10 .04 Replica exchange at step 80500 time 161.00000 Repl 0 <-> 1 dE_term = 3.123e+00 (kT) dpV = 1.734e-04 d = 3.123e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .78 .02 .16 .11 .02 .25 .98 Replica exchange at step 80600 time 161.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .14 1.0 .16 .15 .06 .18 Replica exchange at step 80700 time 161.39999 Repl 0 <-> 1 dE_term = 2.041e+00 (kT) dpV = -1.711e-05 d = 2.041e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .13 1.0 .03 1.0 .50 .00 .05 1.0 Replica exchange at step 80800 time 161.60001 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .01 .01 1.0 .56 1.0 1.0 .86 Replica exchange at step 80900 time 161.80000 Repl 0 <-> 1 dE_term = 5.735e+00 (kT) dpV = 3.618e-04 d = 5.736e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .30 .27 .02 .02 .01 .91 Replica exchange at step 81000 time 162.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .25 .09 .01 .00 1.0 .14 1.0 Replica exchange at step 81100 time 162.20000 Repl 0 <-> 1 dE_term = 6.422e+00 (kT) dpV = 4.865e-04 d = 6.422e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .03 .04 .65 1.0 .19 .10 .98 Replica exchange at step 81200 time 162.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .12 .94 .03 .01 .06 .25 Replica exchange at step 81300 time 162.60001 Repl 0 <-> 1 dE_term = 6.882e+00 (kT) dpV = 3.977e-04 d = 6.883e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .03 .08 .52 .42 .53 .04 1.0 Replica exchange at step 81400 time 162.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .06 .02 .01 .09 .03 .10 .02 Replica exchange at step 81500 time 163.00000 Repl 0 <-> 1 dE_term = 5.000e+00 (kT) dpV = 9.654e-05 d = 5.000e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 .13 1.0 .08 .38 .18 .17 .97 Replica exchange at step 81600 time 163.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .10 .67 .26 .06 .04 .13 Replica exchange at step 81700 time 163.39999 Repl 0 <-> 1 dE_term = 1.833e+00 (kT) dpV = -1.992e-05 d = 1.833e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .16 .43 .12 .07 1.0 .65 .48 .88 Replica exchange at step 81800 time 163.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .14 .02 .12 .04 .12 .07 .12 Replica exchange at step 81900 time 163.80000 Repl 0 <-> 1 dE_term = 7.196e+00 (kT) dpV = 3.965e-04 d = 7.196e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 1.0 .15 .04 1.0 .35 1.0 1.0 Replica exchange at step 82000 time 164.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .02 .01 .15 1.0 .04 .29 1.0 Replica exchange at step 82100 time 164.20000 Repl 0 <-> 1 dE_term = -3.946e-01 (kT) dpV = 1.441e-04 d = -3.944e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .00 .01 .01 .06 .92 .99 Replica exchange at step 82200 time 164.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .01 1.0 .29 .64 .11 1.0 .76 Replica exchange at step 82300 time 164.60001 Repl 0 <-> 1 dE_term = 2.577e+00 (kT) dpV = 5.914e-05 d = 2.577e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .08 1.0 .26 .49 .07 .01 .01 .98 Replica exchange at step 82400 time 164.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .02 .18 .03 .02 .03 1.0 Replica exchange at step 82500 time 165.00000 Repl 0 <-> 1 dE_term = 2.463e+00 (kT) dpV = 7.337e-06 d = 2.463e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .09 .18 .05 .45 .01 .12 .03 1.0 Replica exchange at step 82600 time 165.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .12 .14 .01 .16 1.0 .06 .54 Replica exchange at step 82700 time 165.39999 Repl 0 <-> 1 dE_term = 1.073e+00 (kT) dpV = 6.513e-05 d = 1.073e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .34 .20 .01 1.0 .00 .23 1.0 .92 Replica exchange at step 82800 time 165.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .06 1.0 .53 1.0 .34 .04 .05 Replica exchange at step 82900 time 165.80000 Repl 0 <-> 1 dE_term = -1.889e+00 (kT) dpV = -9.389e-06 d = -1.889e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .33 .00 .02 .00 .02 1.0 1.0 Replica exchange at step 83000 time 166.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .11 1.0 1.0 .20 .14 1.0 .01 Replica exchange at step 83100 time 166.20000 Repl 0 <-> 1 dE_term = 3.238e+00 (kT) dpV = 1.165e-04 d = 3.238e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .04 .01 .50 .59 .02 .62 .13 .97 Replica exchange at step 83200 time 166.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .66 .04 .44 .05 .33 .10 .15 Replica exchange at step 83300 time 166.60001 Repl 0 <-> 1 dE_term = 2.709e+00 (kT) dpV = 2.154e-04 d = 2.709e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .87 .06 .20 .06 .08 .48 1.0 Replica exchange at step 83400 time 166.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .03 .06 .48 .03 1.0 .03 .60 Replica exchange at step 83500 time 167.00000 Repl 0 <-> 1 dE_term = 6.938e+00 (kT) dpV = 2.204e-04 d = 6.939e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .00 1.0 .06 .29 .10 1.0 1.0 1.0 Replica exchange at step 83600 time 167.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 .07 .56 .01 .03 .32 .06 Replica exchange at step 83700 time 167.39999 Repl 0 <-> 1 dE_term = 7.066e+00 (kT) dpV = 4.756e-05 d = 7.066e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 .04 .45 .33 .29 .03 .90 Replica exchange at step 83800 time 167.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .02 .04 .67 .02 .00 .26 .20 Replica exchange at step 83900 time 167.80000 Repl 0 <-> 1 dE_term = 1.774e+00 (kT) dpV = -1.273e-04 d = 1.774e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .17 .44 .01 .02 1.0 1.0 .07 .93 Replica exchange at step 84000 time 168.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .35 1.0 .01 .01 .47 1.0 Replica exchange at step 84100 time 168.20000 Repl 0 <-> 1 dE_term = 2.970e+00 (kT) dpV = 5.451e-06 d = 2.970e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .05 .01 .03 .23 .51 .49 .07 1.0 Replica exchange at step 84200 time 168.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .10 1.0 .00 .12 .09 .90 Replica exchange at step 84300 time 168.60001 Repl 0 <-> 1 dE_term = 3.392e+00 (kT) dpV = 1.578e-06 d = 3.392e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .03 .00 .02 .11 .28 .40 .36 1.0 Replica exchange at step 84400 time 168.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .26 .65 .01 .00 .01 .17 Replica exchange at step 84500 time 169.00000 Repl 0 <-> 1 dE_term = 2.656e+00 (kT) dpV = 1.287e-04 d = 2.656e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 .26 1.0 .22 .08 .18 1.0 .93 Replica exchange at step 84600 time 169.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .05 .12 .13 .08 .01 .46 1.0 Replica exchange at step 84700 time 169.39999 Repl 0 <-> 1 dE_term = 6.445e+00 (kT) dpV = 2.207e-04 d = 6.445e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .04 .12 .12 .00 .15 .15 .96 Replica exchange at step 84800 time 169.60001 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .28 1.0 .04 .19 .01 .18 .03 Replica exchange at step 84900 time 169.80000 Repl 0 <-> 1 dE_term = 7.305e+00 (kT) dpV = 1.873e-04 d = 7.305e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .00 1.0 1.0 .02 .15 .00 .98 Replica exchange at step 85000 time 170.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .35 1.0 .02 1.0 .01 1.0 .13 Replica exchange at step 85100 time 170.20000 Repl 0 <-> 1 dE_term = 3.904e+00 (kT) dpV = 7.333e-05 d = 3.904e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .00 1.0 .73 .00 .19 .43 1.0 Replica exchange at step 85200 time 170.39999 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .71 .21 .18 .42 .11 .04 .98 Replica exchange at step 85300 time 170.60001 Repl 0 <-> 1 dE_term = 1.694e+00 (kT) dpV = 1.892e-05 d = 1.694e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .18 .20 .08 .22 .12 .33 1.0 1.0 Replica exchange at step 85400 time 170.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .03 .02 .14 .00 .07 .83 Replica exchange at step 85500 time 171.00000 Repl 0 <-> 1 dE_term = 2.044e+00 (kT) dpV = 9.218e-05 d = 2.044e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .13 .01 .00 .02 .02 .02 .02 1.0 Replica exchange at step 85600 time 171.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .14 1.0 .01 .01 1.0 .19 Replica exchange at step 85700 time 171.39999 Repl 0 <-> 1 dE_term = -2.612e-01 (kT) dpV = 1.608e-04 d = -2.611e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .65 .00 1.0 .38 1.0 .00 .97 Replica exchange at step 85800 time 171.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .26 .12 1.0 .11 .16 .00 1.0 Replica exchange at step 85900 time 171.80000 Repl 0 <-> 1 dE_term = -1.419e+00 (kT) dpV = 5.609e-05 d = -1.419e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .00 1.0 .60 .03 1.0 .00 1.0 Replica exchange at step 86000 time 172.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .15 .02 .30 .01 1.0 .36 .10 Replica exchange at step 86100 time 172.20000 Repl 0 <-> 1 dE_term = -1.188e-01 (kT) dpV = -2.544e-04 d = -1.190e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .05 .56 .12 .09 1.0 .00 .99 Replica exchange at step 86200 time 172.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .15 .16 1.0 .24 .00 1.0 .30 Replica exchange at step 86300 time 172.60001 Repl 0 <-> 1 dE_term = 8.643e-01 (kT) dpV = 2.728e-04 d = 8.646e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .42 .28 .01 .24 1.0 .28 .01 1.0 Replica exchange at step 86400 time 172.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .17 .42 .52 .00 .28 .32 Replica exchange at step 86500 time 173.00000 Repl 0 <-> 1 dE_term = 1.707e+00 (kT) dpV = 2.138e-05 d = 1.707e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 15 Repl pr .18 .00 .07 .04 .38 .34 .09 .95 Replica exchange at step 86600 time 173.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .10 1.0 .02 .03 .00 1.0 1.0 Replica exchange at step 86700 time 173.39999 Repl 0 <-> 1 dE_term = 2.152e+00 (kT) dpV = -2.146e-04 d = 2.151e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .12 .35 .01 .35 1.0 .39 .03 .97 Replica exchange at step 86800 time 173.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .14 .10 1.0 .00 .07 .02 Replica exchange at step 86900 time 173.80000 Repl 0 <-> 1 dE_term = 6.888e-01 (kT) dpV = 5.676e-05 d = 6.889e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .50 .55 .05 .18 .97 .31 .05 1.0 Replica exchange at step 87000 time 174.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .02 .03 .15 .19 .03 .01 Replica exchange at step 87100 time 174.20000 Repl 0 <-> 1 dE_term = 3.327e+00 (kT) dpV = 2.185e-04 d = 3.327e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 .04 .12 .19 .46 .08 1.0 .98 Replica exchange at step 87200 time 174.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 1.0 1.0 .21 1.0 .01 .01 Replica exchange at step 87300 time 174.60001 Repl 0 <-> 1 dE_term = -6.459e-01 (kT) dpV = 6.052e-05 d = -6.458e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .00 .03 .73 .10 .27 1.0 Replica exchange at step 87400 time 174.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .11 .12 .04 .17 .00 .04 Replica exchange at step 87500 time 175.00000 Repl 0 <-> 1 dE_term = 3.251e+00 (kT) dpV = -8.666e-05 d = 3.251e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 1.0 .38 1.0 .26 .13 1.0 1.0 Replica exchange at step 87600 time 175.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .08 .28 .00 .48 .02 .10 .61 Replica exchange at step 87700 time 175.39999 Repl 0 <-> 1 dE_term = 2.564e+00 (kT) dpV = -3.880e-04 d = 2.564e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .08 .06 .01 .09 .48 .21 .09 .88 Replica exchange at step 87800 time 175.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .44 .10 .16 .00 .37 .01 Replica exchange at step 87900 time 175.80000 Repl 0 <-> 1 dE_term = -7.598e-01 (kT) dpV = -2.881e-04 d = -7.601e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .02 1.0 .01 .11 1.0 .57 1.0 Replica exchange at step 88000 time 176.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .20 .03 .53 .34 .02 .03 .09 Replica exchange at step 88100 time 176.20000 Repl 0 <-> 1 dE_term = 1.501e+00 (kT) dpV = 9.560e-05 d = 1.501e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .22 .07 .28 .00 .13 .15 1.0 .94 Replica exchange at step 88200 time 176.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .45 1.0 1.0 .01 .70 .07 Replica exchange at step 88300 time 176.60001 Repl 0 <-> 1 dE_term = -2.722e-01 (kT) dpV = 7.591e-05 d = -2.722e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .04 1.0 .59 1.0 .24 .02 1.0 Replica exchange at step 88400 time 176.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .55 .00 .01 .32 .01 .86 .63 Replica exchange at step 88500 time 177.00000 Repl 0 <-> 1 dE_term = -7.027e-01 (kT) dpV = -5.807e-06 d = -7.027e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .14 1.0 .02 .06 .09 .07 .97 Replica exchange at step 88600 time 177.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .12 .04 .00 .57 .07 .33 .26 Replica exchange at step 88700 time 177.39999 Repl 0 <-> 1 dE_term = -2.549e-01 (kT) dpV = 1.257e-04 d = -2.548e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .02 .02 1.0 .10 .00 .18 1.0 Replica exchange at step 88800 time 177.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .22 .12 .10 1.0 .25 .42 .00 Replica exchange at step 88900 time 177.80000 Repl 0 <-> 1 dE_term = 1.425e+00 (kT) dpV = -1.373e-04 d = 1.425e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .24 .24 .26 .21 .01 .00 1.0 .97 Replica exchange at step 89000 time 178.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .00 1.0 .13 1.0 .52 1.0 .15 Replica exchange at step 89100 time 178.20000 Repl 0 <-> 1 dE_term = 3.931e+00 (kT) dpV = 2.200e-04 d = 3.932e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .09 .00 .15 .32 .03 .26 1.0 Replica exchange at step 89200 time 178.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .14 .61 .03 .01 .43 .32 Replica exchange at step 89300 time 178.60001 Repl 0 <-> 1 dE_term = 2.501e+00 (kT) dpV = 2.343e-04 d = 2.501e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .08 .08 .39 .23 .04 .08 .32 1.0 Replica exchange at step 89400 time 178.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .00 .03 .02 .01 1.0 .07 Replica exchange at step 89500 time 179.00000 Repl 0 <-> 1 dE_term = 2.841e+00 (kT) dpV = 1.748e-04 d = 2.841e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .06 1.0 .48 .06 1.0 1.0 .01 .97 Replica exchange at step 89600 time 179.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .08 .01 .02 .00 .18 1.0 1.0 Replica exchange at step 89700 time 179.39999 Repl 0 <-> 1 dE_term = -1.093e-01 (kT) dpV = 1.257e-04 d = -1.092e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .23 1.0 1.0 .25 .00 .11 .92 Replica exchange at step 89800 time 179.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .12 .31 .05 .13 .62 .13 1.0 Replica exchange at step 89900 time 179.80000 Repl 0 <-> 1 dE_term = 3.221e+00 (kT) dpV = -3.758e-05 d = 3.221e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .17 .05 .04 .04 .27 .17 1.0 Replica exchange at step 90000 time 180.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .77 .30 .32 .04 .01 1.0 Replica exchange at step 90100 time 180.20000 Repl 0 <-> 1 dE_term = -6.535e-01 (kT) dpV = 4.134e-05 d = -6.534e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .30 .47 .10 .04 1.0 .95 Replica exchange at step 90200 time 180.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .14 .10 .03 .19 .69 .70 .03 Replica exchange at step 90300 time 180.60001 Repl 0 <-> 1 dE_term = 2.279e+00 (kT) dpV = 7.259e-05 d = 2.279e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .10 .95 .10 .58 .02 .07 .08 1.0 Replica exchange at step 90400 time 180.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .00 1.0 .00 1.0 .02 1.0 .03 Replica exchange at step 90500 time 181.00000 Repl 0 <-> 1 dE_term = 3.546e+00 (kT) dpV = 6.276e-05 d = 3.546e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .93 .05 1.0 .01 1.0 .30 1.0 Replica exchange at step 90600 time 181.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .01 1.0 .02 1.0 .55 .83 .44 Replica exchange at step 90700 time 181.39999 Repl 0 <-> 1 dE_term = 3.844e+00 (kT) dpV = 1.514e-04 d = 3.844e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 1.0 .01 1.0 .05 .05 .24 1.0 Replica exchange at step 90800 time 181.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .19 .07 .03 .49 .06 .00 1.0 Replica exchange at step 90900 time 181.80000 Repl 0 <-> 1 dE_term = 6.548e+00 (kT) dpV = 1.942e-04 d = 6.548e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .68 .09 .04 .02 .18 .11 1.0 Replica exchange at step 91000 time 182.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .01 .08 1.0 .38 .01 .38 Replica exchange at step 91100 time 182.20000 Repl 0 <-> 1 dE_term = 2.594e+00 (kT) dpV = 1.812e-04 d = 2.594e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .04 .04 .03 .03 .44 .01 .93 Replica exchange at step 91200 time 182.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .30 1.0 .11 .11 .08 1.0 Replica exchange at step 91300 time 182.60001 Repl 0 <-> 1 dE_term = 1.551e+00 (kT) dpV = -3.043e-05 d = 1.551e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .21 .16 1.0 .01 .03 .53 .09 1.0 Replica exchange at step 91400 time 182.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .18 .20 .30 .01 .04 .84 .16 Replica exchange at step 91500 time 183.00000 Repl 0 <-> 1 dE_term = 4.960e+00 (kT) dpV = -1.219e-04 d = 4.960e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .01 .01 1.0 .01 1.0 1.0 .01 .96 Replica exchange at step 91600 time 183.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .07 .05 .02 1.0 .42 .13 .34 Replica exchange at step 91700 time 183.39999 Repl 0 <-> 1 dE_term = 1.401e+00 (kT) dpV = -9.673e-05 d = 1.401e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .25 .01 1.0 .00 .02 .10 .05 .93 Replica exchange at step 91800 time 183.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .10 1.0 1.0 1.0 .32 1.0 .28 Replica exchange at step 91900 time 183.80000 Repl 0 <-> 1 dE_term = 1.672e+00 (kT) dpV = -6.799e-06 d = 1.672e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .19 .01 1.0 .06 .09 .02 1.0 .95 Replica exchange at step 92000 time 184.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .29 1.0 .08 .02 .14 .13 Replica exchange at step 92100 time 184.20000 Repl 0 <-> 1 dE_term = -1.830e-02 (kT) dpV = -6.361e-05 d = -1.837e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .01 .08 .02 .06 .08 .31 1.0 Replica exchange at step 92200 time 184.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .03 .37 .11 1.0 .31 .00 .02 Replica exchange at step 92300 time 184.60001 Repl 0 <-> 1 dE_term = 1.583e+00 (kT) dpV = 2.447e-05 d = 1.583e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .21 .24 .76 .59 1.0 .03 .02 1.0 Replica exchange at step 92400 time 184.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .09 .08 .00 .01 .06 .17 Replica exchange at step 92500 time 185.00000 Repl 0 <-> 1 dE_term = 2.612e+00 (kT) dpV = 3.115e-05 d = 2.612e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .07 1.0 .19 .66 1.0 1.0 .02 .95 Replica exchange at step 92600 time 185.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .00 .00 .15 .06 .12 .10 Replica exchange at step 92700 time 185.39999 Repl 0 <-> 1 dE_term = 1.447e+00 (kT) dpV = -2.115e-05 d = 1.447e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .24 1.0 1.0 .01 .02 .58 .04 1.0 Replica exchange at step 92800 time 185.60001 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .49 .07 .06 1.0 .02 .04 .03 Replica exchange at step 92900 time 185.80000 Repl 0 <-> 1 dE_term = 7.007e-01 (kT) dpV = 2.817e-04 d = 7.009e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .50 .00 .08 .00 .05 .31 .19 1.0 Replica exchange at step 93000 time 186.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .45 1.0 1.0 1.0 .13 .04 .04 Replica exchange at step 93100 time 186.20000 Repl 0 <-> 1 dE_term = 5.183e+00 (kT) dpV = 5.537e-04 d = 5.183e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .01 .09 .02 .03 1.0 1.0 1.0 Replica exchange at step 93200 time 186.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .16 .01 .12 .16 .08 1.0 Replica exchange at step 93300 time 186.60001 Repl 0 <-> 1 dE_term = -1.859e-01 (kT) dpV = 1.863e-04 d = -1.857e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .05 .04 .09 .01 .21 .00 .96 Replica exchange at step 93400 time 186.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .80 .14 1.0 .18 .02 .89 Replica exchange at step 93500 time 187.00000 Repl 0 <-> 1 dE_term = -8.022e-01 (kT) dpV = -1.458e-04 d = -8.024e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .33 .38 .23 .00 1.0 .01 1.0 Replica exchange at step 93600 time 187.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .00 .07 .08 1.0 1.0 .10 .34 Replica exchange at step 93700 time 187.39999 Repl 0 <-> 1 dE_term = 2.191e-01 (kT) dpV = 1.069e-04 d = 2.192e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .80 .72 .00 .89 .02 .73 .04 1.0 Replica exchange at step 93800 time 187.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .03 .66 1.0 .05 .60 .12 .26 Replica exchange at step 93900 time 187.80000 Repl 0 <-> 1 dE_term = 4.443e+00 (kT) dpV = 1.770e-04 d = 4.443e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 .01 1.0 .07 .07 .02 1.0 Replica exchange at step 94000 time 188.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .29 1.0 .01 1.0 1.0 .27 1.0 Replica exchange at step 94100 time 188.20000 Repl 0 <-> 1 dE_term = 3.999e+00 (kT) dpV = 3.180e-04 d = 3.999e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .02 1.0 .07 .06 .00 .03 .48 .96 Replica exchange at step 94200 time 188.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .04 .04 1.0 .00 .30 .19 .51 Replica exchange at step 94300 time 188.60001 Repl 0 <-> 1 dE_term = 3.629e+00 (kT) dpV = 3.529e-04 d = 3.629e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .51 .01 .14 .27 .05 .03 1.0 Replica exchange at step 94400 time 188.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .13 .27 .05 .43 .07 1.0 Replica exchange at step 94500 time 189.00000 Repl 0 <-> 1 dE_term = 1.101e+00 (kT) dpV = 1.736e-04 d = 1.101e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .33 .03 .02 1.0 .06 .78 .07 .99 Replica exchange at step 94600 time 189.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .01 .95 .33 .08 .05 .11 Replica exchange at step 94700 time 189.39999 Repl 0 <-> 1 dE_term = -2.315e+00 (kT) dpV = 2.219e-05 d = -2.315e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .89 .00 .74 .01 .31 .00 .96 Replica exchange at step 94800 time 189.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .08 1.0 .61 .26 .01 1.0 .08 Replica exchange at step 94900 time 189.80000 Repl 0 <-> 1 dE_term = 1.302e+00 (kT) dpV = -3.886e-05 d = 1.302e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .27 1.0 .00 1.0 .01 .80 .18 1.0 Replica exchange at step 95000 time 190.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .00 .62 .06 .03 .56 1.0 1.0 Replica exchange at step 95100 time 190.20000 Repl 0 <-> 1 dE_term = 2.191e+00 (kT) dpV = -1.417e-04 d = 2.191e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 1.0 .18 .21 .03 .03 .08 1.0 Replica exchange at step 95200 time 190.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .05 .01 .01 .14 .19 .01 .02 Replica exchange at step 95300 time 190.60001 Repl 0 <-> 1 dE_term = 5.794e+00 (kT) dpV = 5.064e-05 d = 5.794e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .80 1.0 1.0 .00 1.0 .24 .98 Replica exchange at step 95400 time 190.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .09 .28 .46 1.0 .01 .01 .24 Replica exchange at step 95500 time 191.00000 Repl 0 <-> 1 dE_term = 3.900e+00 (kT) dpV = 1.328e-04 d = 3.900e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .02 .06 .20 .00 1.0 .20 .98 Replica exchange at step 95600 time 191.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .68 .55 .21 .03 .04 .16 Replica exchange at step 95700 time 191.39999 Repl 0 <-> 1 dE_term = 1.211e+00 (kT) dpV = -1.319e-04 d = 1.211e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .30 .05 .08 .71 .08 .01 .03 .97 Replica exchange at step 95800 time 191.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .02 .11 .61 .03 1.0 1.0 .00 Replica exchange at step 95900 time 191.80000 Repl 0 <-> 1 dE_term = 1.424e+00 (kT) dpV = 1.861e-04 d = 1.424e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .24 .00 1.0 .38 .09 .04 1.0 1.0 Replica exchange at step 96000 time 192.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .30 1.0 .61 .44 .06 .22 .07 Replica exchange at step 96100 time 192.20000 Repl 0 <-> 1 dE_term = 1.842e+00 (kT) dpV = 1.242e-04 d = 1.842e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .16 .04 .08 .00 .65 .06 .04 .98 Replica exchange at step 96200 time 192.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .09 .00 .39 .12 .42 .81 .02 Replica exchange at step 96300 time 192.60001 Repl 0 <-> 1 dE_term = 4.540e+00 (kT) dpV = 3.465e-05 d = 4.540e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .72 .05 .04 .00 .02 .04 .93 Replica exchange at step 96400 time 192.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 .04 1.0 .19 1.0 .16 .30 Replica exchange at step 96500 time 193.00000 Repl 0 <-> 1 dE_term = -1.156e+00 (kT) dpV = 2.809e-05 d = -1.156e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .01 .14 .00 .54 .12 .96 Replica exchange at step 96600 time 193.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .04 1.0 1.0 .34 .10 .61 .01 Replica exchange at step 96700 time 193.39999 Repl 0 <-> 1 dE_term = 2.772e-01 (kT) dpV = -3.264e-05 d = 2.771e-01 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .76 .41 .00 1.0 .02 .08 1.0 .88 Replica exchange at step 96800 time 193.60001 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .38 1.0 1.0 .12 .01 .01 .01 Replica exchange at step 96900 time 193.80000 Repl 0 <-> 1 dE_term = -2.163e-01 (kT) dpV = 1.595e-04 d = -2.162e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .00 .01 1.0 .18 1.0 1.0 1.0 Replica exchange at step 97000 time 194.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .07 .71 1.0 .01 .01 .12 .19 Replica exchange at step 97100 time 194.20000 Repl 0 <-> 1 dE_term = -3.690e+00 (kT) dpV = -2.720e-04 d = -3.690e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .09 .03 1.0 .67 .58 .57 .97 Replica exchange at step 97200 time 194.39999 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .03 .15 .29 .01 1.0 .21 Replica exchange at step 97300 time 194.60001 Repl 0 <-> 1 dE_term = 5.864e-01 (kT) dpV = 6.176e-05 d = 5.865e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .56 .04 .16 .09 .10 .10 .11 1.0 Replica exchange at step 97400 time 194.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .02 .88 .09 .02 .02 .01 Replica exchange at step 97500 time 195.00000 Repl 0 <-> 1 dE_term = -1.044e+00 (kT) dpV = 2.347e-05 d = -1.044e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .26 1.0 .01 1.0 1.0 .09 1.0 Replica exchange at step 97600 time 195.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .13 .56 .03 .01 .19 1.0 .19 Replica exchange at step 97700 time 195.39999 Repl 0 <-> 1 dE_term = 4.156e+00 (kT) dpV = 1.955e-04 d = 4.156e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .07 .23 1.0 .55 .11 .09 1.0 Replica exchange at step 97800 time 195.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .22 .22 .01 .62 1.0 .19 1.0 Replica exchange at step 97900 time 195.80000 Repl 0 <-> 1 dE_term = 5.291e+00 (kT) dpV = 4.155e-04 d = 5.291e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .06 .09 .29 .46 .01 .12 1.0 Replica exchange at step 98000 time 196.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .24 1.0 .32 .02 .03 .59 1.0 Replica exchange at step 98100 time 196.20000 Repl 0 <-> 1 dE_term = 2.006e+00 (kT) dpV = 2.034e-04 d = 2.006e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 15 Repl pr .13 .01 .03 1.0 .51 .11 .32 .93 Replica exchange at step 98200 time 196.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .20 .43 .05 .03 .06 .06 .07 Replica exchange at step 98300 time 196.60001 Repl 0 <-> 1 dE_term = 4.315e+00 (kT) dpV = 2.684e-04 d = 4.315e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .00 .08 .08 1.0 1.0 1.0 .97 Replica exchange at step 98400 time 196.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .01 .04 .08 1.0 .07 .09 Replica exchange at step 98500 time 197.00000 Repl 0 <-> 1 dE_term = 1.347e+00 (kT) dpV = -6.690e-05 d = 1.347e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .26 .19 .07 .42 .48 .17 .00 1.0 Replica exchange at step 98600 time 197.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .04 .01 .08 .07 .03 1.0 .53 Replica exchange at step 98700 time 197.39999 Repl 0 <-> 1 dE_term = 3.778e-01 (kT) dpV = 4.240e-05 d = 3.778e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 15 Repl pr .69 .40 .31 .30 .22 .05 .00 .91 Replica exchange at step 98800 time 197.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .04 .52 .14 .00 .11 1.0 1.0 Replica exchange at step 98900 time 197.80000 Repl 0 <-> 1 dE_term = 2.922e+00 (kT) dpV = 9.184e-05 d = 2.922e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 .11 .00 .28 1.0 .45 .27 .95 Replica exchange at step 99000 time 198.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .13 .39 .04 .20 .50 .00 .05 Replica exchange at step 99100 time 198.20000 Repl 0 <-> 1 dE_term = 5.933e+00 (kT) dpV = 6.544e-06 d = 5.933e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .54 .50 .37 .00 1.0 .01 1.0 Replica exchange at step 99200 time 198.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .14 .59 .00 .17 .23 .25 1.0 Replica exchange at step 99300 time 198.60001 Repl 0 <-> 1 dE_term = 6.251e+00 (kT) dpV = 1.876e-04 d = 6.251e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .05 .02 .06 .00 .01 .87 .95 Replica exchange at step 99400 time 198.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .97 .09 .54 .01 .02 .14 Replica exchange at step 99500 time 199.00000 Repl 0 <-> 1 dE_term = 3.697e+00 (kT) dpV = 3.238e-04 d = 3.697e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .05 .28 .00 .01 .74 1.0 .94 Replica exchange at step 99600 time 199.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .06 .84 .02 1.0 .14 .00 .58 Replica exchange at step 99700 time 199.39999 Repl 0 <-> 1 dE_term = 2.365e+00 (kT) dpV = 5.044e-05 d = 2.365e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .09 .05 .40 .16 .02 1.0 .24 .98 Replica exchange at step 99800 time 199.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .06 .84 .06 .01 .43 .10 1.0 Replica exchange at step 99900 time 199.80000 Repl 0 <-> 1 dE_term = 5.200e-01 (kT) dpV = 2.862e-04 d = 5.202e-01 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .59 .01 .26 1.0 1.0 .72 .06 .96 Step Time 100000 200.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14 1.50843e+04 7.70900e+02 5.99531e+03 9.58235e+03 5.18356e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.90207e+05 -1.24985e+04 -1.58425e+06 1.07153e+04 -1.31256e+06 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 2.66472e+05 -1.04609e+06 -1.03348e+06 3.36725e+02 -2.13408e+02 Pressure (bar) Constr. rmsd -1.00193e+02 3.13281e-05 Replica exchange at step 100000 time 200.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .17 1.0 .06 .16 .01 .01 .03 Replica exchange at step 100100 time 200.20000 Repl 0 <-> 1 dE_term = 1.106e+00 (kT) dpV = 1.686e-04 d = 1.106e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .33 .14 .37 .50 .05 1.0 .25 1.0 Replica exchange at step 100200 time 200.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .05 1.0 .10 .08 .03 .05 .08 Replica exchange at step 100300 time 200.60001 Repl 0 <-> 1 dE_term = 2.069e+00 (kT) dpV = 2.722e-05 d = 2.070e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .13 .39 .35 .36 .01 .01 .08 .99 Replica exchange at step 100400 time 200.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .08 .00 .18 .00 1.0 .02 .02 Replica exchange at step 100500 time 201.00000 Repl 0 <-> 1 dE_term = -8.505e-02 (kT) dpV = -2.141e-04 d = -8.527e-02 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .09 .06 .10 .01 .22 .14 1.0 Replica exchange at step 100600 time 201.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 1.0 1.0 .31 .65 .01 .01 Replica exchange at step 100700 time 201.39999 Repl 0 <-> 1 dE_term = 3.555e+00 (kT) dpV = 1.864e-04 d = 3.555e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .37 .18 .00 .03 1.0 .12 1.0 Replica exchange at step 100800 time 201.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .35 .07 .17 .35 .09 1.0 Replica exchange at step 100900 time 201.80000 Repl 0 <-> 1 dE_term = -2.634e-01 (kT) dpV = 7.284e-06 d = -2.634e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .05 1.0 .04 .17 .07 .46 1.0 Replica exchange at step 101000 time 202.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .11 .01 .41 .09 .30 .67 Replica exchange at step 101100 time 202.20000 Repl 0 <-> 1 dE_term = 2.136e+00 (kT) dpV = 1.606e-04 d = 2.137e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .12 1.0 .64 .01 .89 .26 .70 .97 Replica exchange at step 101200 time 202.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .06 .02 .02 .37 .49 .23 .02 Replica exchange at step 101300 time 202.60001 Repl 0 <-> 1 dE_term = 3.522e+00 (kT) dpV = 9.818e-05 d = 3.523e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 1.0 .03 .06 .01 .02 .46 1.0 Replica exchange at step 101400 time 202.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .08 .00 .01 .30 1.0 .01 .09 Replica exchange at step 101500 time 203.00000 Repl 0 <-> 1 dE_term = 1.640e+00 (kT) dpV = 4.490e-05 d = 1.640e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .19 1.0 .65 1.0 .05 .02 1.0 1.0 Replica exchange at step 101600 time 203.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .01 .00 .07 .00 .06 .89 Replica exchange at step 101700 time 203.39999 Repl 0 <-> 1 dE_term = 3.659e+00 (kT) dpV = 2.410e-04 d = 3.659e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .03 1.0 .02 1.0 .04 .25 .27 .89 Replica exchange at step 101800 time 203.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .17 .09 .24 .41 .39 .21 .16 Replica exchange at step 101900 time 203.80000 Repl 0 <-> 1 dE_term = 5.060e+00 (kT) dpV = 1.264e-04 d = 5.061e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 .04 .03 .10 .43 .03 .95 Replica exchange at step 102000 time 204.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .09 .15 .21 .42 .03 .00 .71 Replica exchange at step 102100 time 204.20000 Repl 0 <-> 1 dE_term = 4.993e+00 (kT) dpV = 8.148e-05 d = 4.993e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .00 .64 .06 .38 1.0 1.0 Replica exchange at step 102200 time 204.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .05 1.0 .48 1.0 1.0 .45 .04 Replica exchange at step 102300 time 204.60001 Repl 0 <-> 1 dE_term = 4.957e+00 (kT) dpV = 2.847e-04 d = 4.958e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .01 1.0 .00 .05 1.0 1.0 .00 1.0 Replica exchange at step 102400 time 204.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .08 1.0 .07 .28 .05 1.0 Replica exchange at step 102500 time 205.00000 Repl 0 <-> 1 dE_term = 3.229e+00 (kT) dpV = 2.247e-04 d = 3.229e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .07 .02 .02 .18 .03 .11 .94 Replica exchange at step 102600 time 205.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .06 .58 .36 1.0 .05 .20 Replica exchange at step 102700 time 205.39999 Repl 0 <-> 1 dE_term = 2.067e+00 (kT) dpV = -1.068e-04 d = 2.067e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .13 .04 .13 .16 .02 .76 .00 1.0 Replica exchange at step 102800 time 205.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .21 .07 1.0 .00 .12 .90 Replica exchange at step 102900 time 205.80000 Repl 0 <-> 1 dE_term = 6.786e-01 (kT) dpV = -1.829e-04 d = 6.785e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .51 .02 .00 1.0 .00 .03 .02 .94 Replica exchange at step 103000 time 206.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .82 1.0 .08 1.0 .01 .77 .04 Replica exchange at step 103100 time 206.20000 Repl 0 <-> 1 dE_term = 5.878e+00 (kT) dpV = 1.752e-04 d = 5.879e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .03 .06 .99 .77 .09 .65 1.0 Replica exchange at step 103200 time 206.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .93 .17 .64 .06 .05 1.0 Replica exchange at step 103300 time 206.60001 Repl 0 <-> 1 dE_term = 3.041e+00 (kT) dpV = 3.414e-05 d = 3.041e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .05 .00 .09 .29 .09 1.0 .08 .99 Replica exchange at step 103400 time 206.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .01 .05 .97 .06 .04 1.0 .01 Replica exchange at step 103500 time 207.00000 Repl 0 <-> 1 dE_term = 1.815e+00 (kT) dpV = -1.850e-04 d = 1.815e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .16 .50 .13 .02 .00 .01 .20 .95 Replica exchange at step 103600 time 207.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .12 .01 .17 1.0 1.0 1.0 .23 Replica exchange at step 103700 time 207.39999 Repl 0 <-> 1 dE_term = 7.296e-01 (kT) dpV = -8.812e-05 d = 7.295e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .48 1.0 1.0 .01 .02 .01 .02 .97 Replica exchange at step 103800 time 207.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .43 .01 .88 .79 .39 .80 Replica exchange at step 103900 time 207.80000 Repl 0 <-> 1 dE_term = 7.629e-01 (kT) dpV = 5.739e-05 d = 7.629e-01 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .47 .02 .21 1.0 .14 .43 .02 .97 Replica exchange at step 104000 time 208.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .08 .08 .00 .08 .18 1.0 .30 Replica exchange at step 104100 time 208.20000 Repl 0 <-> 1 dE_term = 1.736e+00 (kT) dpV = -3.881e-05 d = 1.736e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .18 .05 .08 .11 .02 .04 1.0 1.0 Replica exchange at step 104200 time 208.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .08 1.0 .05 1.0 .02 .01 .23 Replica exchange at step 104300 time 208.60001 Repl 0 <-> 1 dE_term = 4.016e+00 (kT) dpV = -9.510e-06 d = 4.016e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .01 .24 .02 .06 .00 1.0 1.0 Replica exchange at step 104400 time 208.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .19 1.0 .17 1.0 .29 .14 1.0 Replica exchange at step 104500 time 209.00000 Repl 0 <-> 1 dE_term = 2.410e+00 (kT) dpV = 1.872e-04 d = 2.411e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .09 1.0 .53 .03 .02 .54 .01 .97 Replica exchange at step 104600 time 209.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .16 .25 .31 .08 .13 1.0 Replica exchange at step 104700 time 209.39999 Repl 0 <-> 1 dE_term = 3.140e+00 (kT) dpV = -9.950e-05 d = 3.140e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .04 .02 .18 1.0 .01 .50 .04 1.0 Replica exchange at step 104800 time 209.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .46 .11 .00 1.0 .03 1.0 1.0 Replica exchange at step 104900 time 209.80000 Repl 0 <-> 1 dE_term = -6.808e-01 (kT) dpV = -1.537e-05 d = -6.809e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .19 1.0 .12 .03 .02 .23 .92 Replica exchange at step 105000 time 210.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .00 .16 .03 .03 1.0 .96 .07 Replica exchange at step 105100 time 210.20000 Repl 0 <-> 1 dE_term = 1.029e+00 (kT) dpV = 4.223e-05 d = 1.029e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .36 .37 .06 .10 .27 .03 .07 .93 Replica exchange at step 105200 time 210.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .00 .00 .88 .00 1.0 .02 .39 Replica exchange at step 105300 time 210.60001 Repl 0 <-> 1 dE_term = 1.812e+00 (kT) dpV = -2.076e-04 d = 1.812e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .16 1.0 .02 1.0 .23 .21 .68 1.0 Replica exchange at step 105400 time 210.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .04 .01 .02 .10 1.0 .03 .67 Replica exchange at step 105500 time 211.00000 Repl 0 <-> 1 dE_term = 1.420e+00 (kT) dpV = 8.961e-05 d = 1.421e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .24 .28 .29 .01 .05 .00 1.0 1.0 Replica exchange at step 105600 time 211.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr 1.0 1.0 1.0 1.0 1.0 .33 .36 Replica exchange at step 105700 time 211.39999 Repl 0 <-> 1 dE_term = 1.154e+00 (kT) dpV = 2.078e-04 d = 1.154e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .32 .00 1.0 .06 .52 .00 .40 .91 Replica exchange at step 105800 time 211.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .57 .30 .10 .19 .02 .05 .03 Replica exchange at step 105900 time 211.80000 Repl 0 <-> 1 dE_term = 4.725e+00 (kT) dpV = 2.067e-04 d = 4.725e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 .57 .35 .02 .68 .09 .82 1.0 Replica exchange at step 106000 time 212.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .16 .18 .63 .01 .00 .25 .05 Replica exchange at step 106100 time 212.20000 Repl 0 <-> 1 dE_term = 2.563e+00 (kT) dpV = -3.767e-05 d = 2.563e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .08 .32 .24 .22 .40 .07 .07 .91 Replica exchange at step 106200 time 212.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .03 .42 .01 .05 .00 .01 Replica exchange at step 106300 time 212.60001 Repl 0 <-> 1 dE_term = 1.569e+00 (kT) dpV = -3.193e-06 d = 1.569e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .21 .00 .10 1.0 .48 .02 1.0 .97 Replica exchange at step 106400 time 212.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .09 .15 .36 .25 .01 .02 Replica exchange at step 106500 time 213.00000 Repl 0 <-> 1 dE_term = 1.534e+00 (kT) dpV = -2.145e-05 d = 1.534e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .22 .05 .29 .01 .02 .03 .15 .94 Replica exchange at step 106600 time 213.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .25 1.0 .04 1.0 .20 .69 .02 Replica exchange at step 106700 time 213.39999 Repl 0 <-> 1 dE_term = 1.391e+00 (kT) dpV = 3.068e-05 d = 1.391e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .25 .68 .14 .00 .01 1.0 .06 1.0 Replica exchange at step 106800 time 213.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .03 .01 .22 1.0 .05 .26 .00 Replica exchange at step 106900 time 213.80000 Repl 0 <-> 1 dE_term = 5.994e+00 (kT) dpV = 1.770e-04 d = 5.994e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .40 1.0 .01 .01 .01 .82 .96 Replica exchange at step 107000 time 214.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .57 .01 .04 .10 .27 1.0 .05 Replica exchange at step 107100 time 214.20000 Repl 0 <-> 1 dE_term = 3.558e+00 (kT) dpV = -9.845e-05 d = 3.558e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .18 1.0 .71 .02 .04 .01 1.0 Replica exchange at step 107200 time 214.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .35 .00 .09 .09 .35 .04 .26 Replica exchange at step 107300 time 214.60001 Repl 0 <-> 1 dE_term = 2.759e+00 (kT) dpV = -4.651e-05 d = 2.759e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .06 .69 .00 .09 .01 .11 .00 1.0 Replica exchange at step 107400 time 214.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .00 .29 .54 1.0 1.0 .57 1.0 Replica exchange at step 107500 time 215.00000 Repl 0 <-> 1 dE_term = 3.302e+00 (kT) dpV = 1.571e-04 d = 3.302e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 .26 .00 .91 .20 .02 1.0 .94 Replica exchange at step 107600 time 215.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .57 .21 .28 .10 .16 .07 .04 Replica exchange at step 107700 time 215.39999 Repl 0 <-> 1 dE_term = 2.632e+00 (kT) dpV = 2.930e-04 d = 2.632e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .07 .20 .42 .07 .25 .22 1.0 Replica exchange at step 107800 time 215.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 1.0 .14 1.0 .22 1.0 .77 Replica exchange at step 107900 time 215.80000 Repl 0 <-> 1 dE_term = 3.562e+00 (kT) dpV = 4.703e-05 d = 3.562e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .03 .47 .01 .02 .23 .08 .90 Replica exchange at step 108000 time 216.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .00 1.0 .40 .06 .24 .04 Replica exchange at step 108100 time 216.20000 Repl 0 <-> 1 dE_term = 1.885e+00 (kT) dpV = -6.626e-05 d = 1.885e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .15 1.0 .30 .01 .13 .21 .06 1.0 Replica exchange at step 108200 time 216.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 1.0 .11 .06 .01 .21 .19 Replica exchange at step 108300 time 216.60001 Repl 0 <-> 1 dE_term = 2.335e+00 (kT) dpV = 1.339e-04 d = 2.335e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .10 .48 .42 .01 .54 1.0 .00 1.0 Replica exchange at step 108400 time 216.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .01 .01 .44 1.0 .11 1.0 .65 Replica exchange at step 108500 time 217.00000 Repl 0 <-> 1 dE_term = 2.708e+00 (kT) dpV = 4.575e-04 d = 2.708e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 1.0 1.0 .11 .00 .01 .06 1.0 Replica exchange at step 108600 time 217.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 .11 1.0 .91 .31 1.0 .07 Replica exchange at step 108700 time 217.39999 Repl 0 <-> 1 dE_term = 6.370e+00 (kT) dpV = 4.809e-04 d = 6.370e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .44 .49 .01 .03 .44 .01 .96 Replica exchange at step 108800 time 217.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .02 .22 .33 .02 .03 1.0 Replica exchange at step 108900 time 217.80000 Repl 0 <-> 1 dE_term = 5.600e+00 (kT) dpV = 2.687e-04 d = 5.600e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 .00 .01 .07 1.0 .01 1.0 Replica exchange at step 109000 time 218.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .19 .19 .08 .04 .10 .53 Replica exchange at step 109100 time 218.20000 Repl 0 <-> 1 dE_term = 2.454e+00 (kT) dpV = 7.823e-05 d = 2.454e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .09 .32 .20 .00 .50 .10 .08 1.0 Replica exchange at step 109200 time 218.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .02 .18 .06 .01 .02 1.0 Replica exchange at step 109300 time 218.60001 Repl 0 <-> 1 dE_term = 4.440e+00 (kT) dpV = 2.041e-05 d = 4.440e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .01 1.0 .22 .01 1.0 1.0 .11 .95 Replica exchange at step 109400 time 218.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .02 .78 .21 .24 .01 .02 Replica exchange at step 109500 time 219.00000 Repl 0 <-> 1 dE_term = 3.904e+00 (kT) dpV = 1.282e-04 d = 3.904e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .02 1.0 .51 .00 1.0 .73 .25 1.0 Replica exchange at step 109600 time 219.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .06 .10 .11 .23 .00 .28 .03 Replica exchange at step 109700 time 219.39999 Repl 0 <-> 1 dE_term = 3.096e+00 (kT) dpV = 4.476e-05 d = 3.096e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 .87 .30 .15 1.0 .05 .14 .99 Replica exchange at step 109800 time 219.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .07 .06 .02 .04 1.0 .16 .02 Replica exchange at step 109900 time 219.80000 Repl 0 <-> 1 dE_term = 3.002e+00 (kT) dpV = 9.696e-05 d = 3.003e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .33 .03 .17 .11 .00 .04 1.0 Replica exchange at step 110000 time 220.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .10 .25 1.0 .13 .09 .43 .36 Replica exchange at step 110100 time 220.20000 Repl 0 <-> 1 dE_term = 2.673e+00 (kT) dpV = 1.679e-04 d = 2.674e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .04 .03 .02 .20 .08 .07 1.0 Replica exchange at step 110200 time 220.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .90 .14 1.0 .04 .47 1.0 Replica exchange at step 110300 time 220.60001 Repl 0 <-> 1 dE_term = 2.058e+00 (kT) dpV = 1.924e-04 d = 2.058e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .13 .66 .72 .00 .62 .01 .56 1.0 Replica exchange at step 110400 time 220.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .00 .02 1.0 .58 .09 .11 .01 Replica exchange at step 110500 time 221.00000 Repl 0 <-> 1 dE_term = 1.654e+00 (kT) dpV = 2.798e-05 d = 1.654e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .19 .06 .06 .04 .00 .03 .36 .98 Replica exchange at step 110600 time 221.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .00 .02 .87 .02 1.0 .81 .03 Replica exchange at step 110700 time 221.39999 Repl 0 <-> 1 dE_term = 5.691e-01 (kT) dpV = -2.296e-05 d = 5.691e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .57 .02 .89 .09 1.0 .07 .00 1.0 Replica exchange at step 110800 time 221.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .54 .04 .01 .32 .03 .11 Replica exchange at step 110900 time 221.80000 Repl 0 <-> 1 dE_term = 5.711e+00 (kT) dpV = 1.756e-05 d = 5.711e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .00 1.0 .59 .22 .00 .01 .93 Replica exchange at step 111000 time 222.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .16 .77 .36 .00 .10 .84 .16 Replica exchange at step 111100 time 222.20000 Repl 0 <-> 1 dE_term = 4.317e+00 (kT) dpV = 2.602e-04 d = 4.317e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .84 .01 .05 .64 .01 .02 1.0 Replica exchange at step 111200 time 222.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .18 .69 .81 .07 .00 1.0 .92 Replica exchange at step 111300 time 222.60001 Repl 0 <-> 1 dE_term = 5.485e+00 (kT) dpV = 1.537e-04 d = 5.485e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 1.0 .01 .41 1.0 .01 .14 .95 Replica exchange at step 111400 time 222.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .22 .48 .17 .05 .01 .03 Replica exchange at step 111500 time 223.00000 Repl 0 <-> 1 dE_term = 2.400e+00 (kT) dpV = 5.995e-05 d = 2.400e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .09 .30 .44 .10 .39 .09 .38 1.0 Replica exchange at step 111600 time 223.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .07 .16 .05 .36 .03 .09 .08 Replica exchange at step 111700 time 223.39999 Repl 0 <-> 1 dE_term = 2.362e+00 (kT) dpV = 9.936e-05 d = 2.362e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .09 .15 .24 .29 .05 .31 .01 1.0 Replica exchange at step 111800 time 223.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .02 .04 .40 .02 .38 .10 Replica exchange at step 111900 time 223.80000 Repl 0 <-> 1 dE_term = -1.299e+00 (kT) dpV = 5.780e-05 d = -1.299e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .52 .05 .53 .37 1.0 .10 .86 Replica exchange at step 112000 time 224.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .12 1.0 .02 .05 .56 .02 Replica exchange at step 112100 time 224.20000 Repl 0 <-> 1 dE_term = 1.841e+00 (kT) dpV = 9.981e-05 d = 1.841e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .16 .02 .00 .34 .31 .15 .01 1.0 Replica exchange at step 112200 time 224.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .82 .59 .34 .01 .29 .22 Replica exchange at step 112300 time 224.60001 Repl 0 <-> 1 dE_term = 1.820e+00 (kT) dpV = -1.799e-04 d = 1.820e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .16 1.0 .03 1.0 .07 .03 .07 1.0 Replica exchange at step 112400 time 224.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .33 .01 1.0 1.0 .30 1.0 .00 Replica exchange at step 112500 time 225.00000 Repl 0 <-> 1 dE_term = 2.711e+00 (kT) dpV = 1.202e-04 d = 2.712e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 1.0 1.0 .49 .04 .10 1.0 1.0 Replica exchange at step 112600 time 225.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .09 .10 .05 .52 1.0 .03 Replica exchange at step 112700 time 225.39999 Repl 0 <-> 1 dE_term = 4.403e+00 (kT) dpV = 1.401e-04 d = 4.404e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .01 .01 .42 .07 .00 .09 .97 Replica exchange at step 112800 time 225.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .10 .41 .10 .09 .27 .10 .04 Replica exchange at step 112900 time 225.80000 Repl 0 <-> 1 dE_term = 4.749e+00 (kT) dpV = 1.254e-04 d = 4.749e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .05 .02 1.0 .14 .07 .13 1.0 Replica exchange at step 113000 time 226.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .41 .09 .38 .29 .18 Replica exchange at step 113100 time 226.20000 Repl 0 <-> 1 dE_term = 1.711e+00 (kT) dpV = -1.037e-04 d = 1.711e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .18 .85 .00 .02 .07 .03 .02 1.0 Replica exchange at step 113200 time 226.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .05 1.0 1.0 .40 .28 .02 .62 Replica exchange at step 113300 time 226.60001 Repl 0 <-> 1 dE_term = 2.184e+00 (kT) dpV = -1.026e-05 d = 2.184e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .11 .06 .11 .00 .03 .49 1.0 .93 Replica exchange at step 113400 time 226.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .09 .56 .64 .61 .07 .01 .00 Replica exchange at step 113500 time 227.00000 Repl 0 <-> 1 dE_term = -1.738e+00 (kT) dpV = -3.990e-04 d = -1.738e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .04 .01 .00 .58 .10 .85 1.0 Replica exchange at step 113600 time 227.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .24 1.0 .02 .17 .01 .08 Replica exchange at step 113700 time 227.39999 Repl 0 <-> 1 dE_term = 4.111e+00 (kT) dpV = 3.219e-04 d = 4.111e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .46 .05 .04 .34 .01 1.0 .88 Replica exchange at step 113800 time 227.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .03 1.0 .30 .02 .18 .04 .00 Replica exchange at step 113900 time 227.80000 Repl 0 <-> 1 dE_term = 6.150e+00 (kT) dpV = 3.945e-04 d = 6.150e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .21 .10 .07 .21 .24 .08 1.0 Replica exchange at step 114000 time 228.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .01 .02 .13 .03 .37 .01 .84 Replica exchange at step 114100 time 228.20000 Repl 0 <-> 1 dE_term = 4.029e+00 (kT) dpV = 3.071e-04 d = 4.029e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .99 .19 .30 .16 .44 1.0 .93 Replica exchange at step 114200 time 228.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .27 .01 1.0 .00 .06 1.0 .02 Replica exchange at step 114300 time 228.60001 Repl 0 <-> 1 dE_term = 3.558e+00 (kT) dpV = 7.201e-05 d = 3.558e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .10 1.0 1.0 .12 .23 .18 .98 Replica exchange at step 114400 time 228.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .25 .02 .29 .11 .03 1.0 .54 Replica exchange at step 114500 time 229.00000 Repl 0 <-> 1 dE_term = 2.901e+00 (kT) dpV = -7.006e-05 d = 2.901e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 15 Repl pr .05 .18 .00 .10 1.0 .15 .63 .94 Replica exchange at step 114600 time 229.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .06 .13 .31 .04 .32 .30 .02 Replica exchange at step 114700 time 229.39999 Repl 0 <-> 1 dE_term = 1.990e+00 (kT) dpV = -1.037e-04 d = 1.990e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .14 .64 .36 1.0 .01 .70 .00 .96 Replica exchange at step 114800 time 229.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .23 .02 .06 .05 .44 .83 .16 Replica exchange at step 114900 time 229.80000 Repl 0 <-> 1 dE_term = 4.301e+00 (kT) dpV = 3.130e-04 d = 4.301e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .29 .52 .01 .06 .32 .78 .97 Replica exchange at step 115000 time 230.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .76 .02 .58 .02 1.0 .03 .08 Replica exchange at step 115100 time 230.20000 Repl 0 <-> 1 dE_term = 1.115e+00 (kT) dpV = 2.811e-04 d = 1.115e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .33 .00 1.0 .37 .04 .38 .02 .98 Replica exchange at step 115200 time 230.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .52 .28 .50 .15 1.0 .32 .07 Replica exchange at step 115300 time 230.60001 Repl 0 <-> 1 dE_term = 3.838e+00 (kT) dpV = 1.483e-04 d = 3.838e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .14 .00 .06 .06 .03 .00 .99 Replica exchange at step 115400 time 230.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .19 .00 .10 .10 1.0 .01 1.0 Replica exchange at step 115500 time 231.00000 Repl 0 <-> 1 dE_term = 1.497e+00 (kT) dpV = 2.486e-04 d = 1.497e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .22 .48 1.0 .04 .54 .17 .03 .99 Replica exchange at step 115600 time 231.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .16 .00 .56 .17 .09 .08 1.0 Replica exchange at step 115700 time 231.39999 Repl 0 <-> 1 dE_term = 3.997e+00 (kT) dpV = 2.482e-04 d = 3.997e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .02 .42 .01 .69 .16 .00 1.0 Replica exchange at step 115800 time 231.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .22 .01 .01 .06 .03 .16 1.0 Replica exchange at step 115900 time 231.80000 Repl 0 <-> 1 dE_term = 1.419e+00 (kT) dpV = 1.029e-04 d = 1.420e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .24 .18 1.0 1.0 1.0 .69 .03 .91 Replica exchange at step 116000 time 232.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .08 .11 .21 1.0 .06 .18 .04 Replica exchange at step 116100 time 232.20000 Repl 0 <-> 1 dE_term = 2.894e+00 (kT) dpV = -1.748e-05 d = 2.894e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .06 .51 .08 .06 .09 .04 1.0 .93 Replica exchange at step 116200 time 232.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .08 .10 .01 1.0 1.0 .11 Replica exchange at step 116300 time 232.60001 Repl 0 <-> 1 dE_term = 1.714e+00 (kT) dpV = -8.650e-05 d = 1.714e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .18 .02 .03 1.0 .01 .05 .25 1.0 Replica exchange at step 116400 time 232.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .25 .10 .31 .45 1.0 .10 .28 Replica exchange at step 116500 time 233.00000 Repl 0 <-> 1 dE_term = 2.021e+00 (kT) dpV = 1.735e-05 d = 2.021e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .13 .01 .03 .02 .49 .63 .02 .92 Replica exchange at step 116600 time 233.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .41 .03 .06 .05 .00 .01 .94 Replica exchange at step 116700 time 233.39999 Repl 0 <-> 1 dE_term = 4.937e+00 (kT) dpV = 1.093e-04 d = 4.937e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 1.0 .00 .03 1.0 .27 .04 .98 Replica exchange at step 116800 time 233.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .30 .13 .03 1.0 .04 .20 .31 Replica exchange at step 116900 time 233.80000 Repl 0 <-> 1 dE_term = 3.871e+00 (kT) dpV = 2.779e-04 d = 3.871e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .01 .00 .43 .49 .50 .00 1.0 Replica exchange at step 117000 time 234.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .16 1.0 .00 .06 .24 .84 1.0 Replica exchange at step 117100 time 234.20000 Repl 0 <-> 1 dE_term = 2.913e+00 (kT) dpV = 3.435e-04 d = 2.913e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 1.0 .04 .22 .02 .06 .02 .97 Replica exchange at step 117200 time 234.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .01 .01 .01 .00 .22 .82 Replica exchange at step 117300 time 234.60001 Repl 0 <-> 1 dE_term = -3.630e+00 (kT) dpV = -1.233e-04 d = -3.630e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 .70 1.0 .24 .07 1.0 Replica exchange at step 117400 time 234.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .01 .59 .08 .00 .06 .14 Replica exchange at step 117500 time 235.00000 Repl 0 <-> 1 dE_term = 3.708e+00 (kT) dpV = -2.523e-04 d = 3.707e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .90 .02 1.0 .27 .17 .05 .98 Replica exchange at step 117600 time 235.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .05 1.0 .07 .00 .10 .02 Replica exchange at step 117700 time 235.39999 Repl 0 <-> 1 dE_term = -3.073e+00 (kT) dpV = -3.049e-04 d = -3.073e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .59 .04 1.0 1.0 .09 .58 1.0 Replica exchange at step 117800 time 235.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .11 .05 .53 .00 .10 .89 .25 Replica exchange at step 117900 time 235.80000 Repl 0 <-> 1 dE_term = 7.182e+00 (kT) dpV = 2.440e-04 d = 7.182e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .00 .04 .02 .04 1.0 .37 .94 .87 Replica exchange at step 118000 time 236.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .11 1.0 .69 .10 .15 .06 .00 Replica exchange at step 118100 time 236.20000 Repl 0 <-> 1 dE_term = 8.991e-01 (kT) dpV = 1.235e-04 d = 8.992e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .41 .15 .85 .39 .16 .34 1.0 1.0 Replica exchange at step 118200 time 236.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .50 .58 .08 .03 .76 .98 .20 Replica exchange at step 118300 time 236.60001 Repl 0 <-> 1 dE_term = 3.814e+00 (kT) dpV = -2.433e-05 d = 3.814e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .11 .11 .04 .05 .23 .22 .84 Replica exchange at step 118400 time 236.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .82 .03 1.0 .09 .45 .21 .01 Replica exchange at step 118500 time 237.00000 Repl 0 <-> 1 dE_term = 3.888e+00 (kT) dpV = 1.187e-04 d = 3.888e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .02 .01 .01 .01 .65 .05 1.0 Replica exchange at step 118600 time 237.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .01 .87 .66 .08 .23 Replica exchange at step 118700 time 237.39999 Repl 0 <-> 1 dE_term = -1.937e+00 (kT) dpV = 1.692e-05 d = -1.937e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .42 .21 .01 .24 .04 .05 .97 Replica exchange at step 118800 time 237.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .42 .75 1.0 .13 1.0 .04 .02 Replica exchange at step 118900 time 237.80000 Repl 0 <-> 1 dE_term = -3.163e-01 (kT) dpV = 2.079e-04 d = -3.161e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .10 .78 .00 .30 .12 1.0 1.0 Replica exchange at step 119000 time 238.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .48 .02 .58 .38 .10 .04 .52 Replica exchange at step 119100 time 238.20000 Repl 0 <-> 1 dE_term = 3.364e-01 (kT) dpV = -1.786e-04 d = 3.362e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .71 .03 .14 .00 .04 .48 .67 .95 Replica exchange at step 119200 time 238.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .86 .01 .21 .07 .01 .03 Replica exchange at step 119300 time 238.60001 Repl 0 <-> 1 dE_term = -3.141e+00 (kT) dpV = -3.189e-05 d = -3.141e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .45 .10 .03 .27 1.0 1.0 .96 Replica exchange at step 119400 time 238.80000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .75 .99 .01 .37 .07 .04 Replica exchange at step 119500 time 239.00000 Repl 0 <-> 1 dE_term = 1.335e+00 (kT) dpV = 9.696e-06 d = 1.335e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .26 .27 .37 .02 .13 .00 1.0 .90 Replica exchange at step 119600 time 239.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .26 1.0 .01 .11 1.0 .11 .11 Replica exchange at step 119700 time 239.39999 Repl 0 <-> 1 dE_term = 3.613e+00 (kT) dpV = 1.245e-04 d = 3.613e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .06 .39 .03 .09 .04 1.0 .98 Replica exchange at step 119800 time 239.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .04 .01 .00 .25 .35 1.0 .08 Replica exchange at step 119900 time 239.80000 Repl 0 <-> 1 dE_term = -2.051e+00 (kT) dpV = -1.485e-05 d = -2.051e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .07 1.0 .19 .34 .01 .09 .97 Replica exchange at step 120000 time 240.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .27 .08 1.0 .00 1.0 .31 .01 Replica exchange at step 120100 time 240.20000 Repl 0 <-> 1 dE_term = 2.510e-01 (kT) dpV = -7.630e-05 d = 2.510e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 15 Repl pr .78 .08 .01 1.0 .43 .01 .04 .95 Replica exchange at step 120200 time 240.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .85 .43 .06 .59 .22 .48 .44 Replica exchange at step 120300 time 240.60001 Repl 0 <-> 1 dE_term = -2.565e-01 (kT) dpV = -3.722e-05 d = -2.566e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .06 .09 .03 .01 .00 .19 .99 Replica exchange at step 120400 time 240.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .21 .95 1.0 .25 1.0 .03 .41 Writing checkpoint, step 120440 at Thu Jan 14 17:35:50 2021 Replica exchange at step 120500 time 241.00000 Repl 0 <-> 1 dE_term = 2.820e+00 (kT) dpV = 1.548e-04 d = 2.820e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .06 .01 .01 .01 1.0 .08 .03 .99 Replica exchange at step 120600 time 241.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .25 .39 1.0 .05 .08 .09 .70 Replica exchange at step 120700 time 241.39999 Repl 0 <-> 1 dE_term = 1.583e+00 (kT) dpV = 2.041e-04 d = 1.583e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .21 .12 .23 .17 .09 .04 .19 1.0 Replica exchange at step 120800 time 241.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .96 .19 .02 .01 .32 1.0 .06 Replica exchange at step 120900 time 241.80000 Repl 0 <-> 1 dE_term = 2.558e+00 (kT) dpV = 1.452e-04 d = 2.559e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .08 .08 .20 1.0 .15 .31 .07 .97 Replica exchange at step 121000 time 242.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .73 .05 1.0 .07 .18 .03 .45 Replica exchange at step 121100 time 242.20000 Repl 0 <-> 1 dE_term = 6.016e+00 (kT) dpV = 2.022e-04 d = 6.016e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .00 .03 .07 .14 .17 .80 .03 1.0 Replica exchange at step 121200 time 242.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .54 .01 .01 .04 .01 .49 Replica exchange at step 121300 time 242.60001 Repl 0 <-> 1 dE_term = 4.986e-01 (kT) dpV = -1.483e-04 d = 4.985e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .61 .01 .21 .06 1.0 1.0 .48 1.0 Replica exchange at step 121400 time 242.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .03 1.0 .03 .14 1.0 .05 .11 Replica exchange at step 121500 time 243.00000 Repl 0 <-> 1 dE_term = -7.512e-01 (kT) dpV = -3.178e-04 d = -7.515e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .03 .02 1.0 1.0 .05 .07 1.0 Replica exchange at step 121600 time 243.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .19 1.0 1.0 .03 .08 1.0 .24 Replica exchange at step 121700 time 243.39999 Repl 0 <-> 1 dE_term = 1.963e+00 (kT) dpV = -7.199e-06 d = 1.963e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .14 .23 .62 .54 1.0 .31 .45 1.0 Replica exchange at step 121800 time 243.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .07 .36 .01 .02 .01 .02 .20 Replica exchange at step 121900 time 243.80000 Repl 0 <-> 1 dE_term = 4.054e+00 (kT) dpV = 7.819e-05 d = 4.054e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .03 .08 1.0 1.0 .29 .00 1.0 Replica exchange at step 122000 time 244.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .12 .66 .25 .25 .10 .93 .47 Replica exchange at step 122100 time 244.20000 Repl 0 <-> 1 dE_term = 3.414e+00 (kT) dpV = 1.090e-04 d = 3.414e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .01 .01 .11 .29 1.0 .01 .95 Replica exchange at step 122200 time 244.39999 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 1.0 .18 .97 .01 1.0 1.0 Replica exchange at step 122300 time 244.60001 Repl 0 <-> 1 dE_term = 4.977e+00 (kT) dpV = 1.471e-04 d = 4.977e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .04 .03 .40 .03 1.0 .05 1.0 Replica exchange at step 122400 time 244.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 1.0 .22 .05 .02 .25 .02 Replica exchange at step 122500 time 245.00000 Repl 0 <-> 1 dE_term = 7.616e-01 (kT) dpV = 3.641e-04 d = 7.620e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .47 1.0 .00 .01 .02 .00 .03 1.0 Replica exchange at step 122600 time 245.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .11 .72 1.0 1.0 .44 1.0 .21 Replica exchange at step 122700 time 245.39999 Repl 0 <-> 1 dE_term = 4.538e+00 (kT) dpV = 1.685e-04 d = 4.538e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .00 .02 .87 .06 .01 .13 .94 Replica exchange at step 122800 time 245.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .05 .06 .79 .01 .02 .02 Replica exchange at step 122900 time 245.80000 Repl 0 <-> 1 dE_term = -5.578e-01 (kT) dpV = 1.183e-04 d = -5.577e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .03 .01 1.0 .31 .00 1.0 1.0 Replica exchange at step 123000 time 246.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .55 .22 .00 1.0 .01 .28 .27 Replica exchange at step 123100 time 246.20000 Repl 0 <-> 1 dE_term = -1.372e+00 (kT) dpV = -7.632e-05 d = -1.372e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .05 1.0 .28 .01 .09 1.0 Replica exchange at step 123200 time 246.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .24 1.0 .10 1.0 .12 .11 .01 Replica exchange at step 123300 time 246.60001 Repl 0 <-> 1 dE_term = 2.174e+00 (kT) dpV = 9.625e-05 d = 2.174e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 .40 .02 .07 .18 .01 .12 1.0 Replica exchange at step 123400 time 246.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .01 .23 .16 .33 .33 .16 Replica exchange at step 123500 time 247.00000 Repl 0 <-> 1 dE_term = -4.683e-01 (kT) dpV = -7.955e-05 d = -4.684e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .07 .00 .04 .91 .02 .06 1.0 Replica exchange at step 123600 time 247.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .10 .05 .06 .21 .08 1.0 .01 Replica exchange at step 123700 time 247.39999 Repl 0 <-> 1 dE_term = 4.310e-01 (kT) dpV = -7.369e-06 d = 4.310e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .65 .01 .01 .02 .30 .03 .50 .92 Replica exchange at step 123800 time 247.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .58 .21 .79 .54 .54 .01 1.0 Replica exchange at step 123900 time 247.80000 Repl 0 <-> 1 dE_term = -2.159e+00 (kT) dpV = 9.091e-05 d = -2.159e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .22 .04 .24 .93 .08 .03 1.0 Replica exchange at step 124000 time 248.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .10 .08 .06 .06 .03 .16 .19 Replica exchange at step 124100 time 248.20000 Repl 0 <-> 1 dE_term = 3.746e-01 (kT) dpV = 2.886e-04 d = 3.749e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .69 1.0 .29 .03 .23 .48 .05 .91 Replica exchange at step 124200 time 248.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .97 1.0 .08 .61 .01 .12 .24 Replica exchange at step 124300 time 248.60001 Repl 0 <-> 1 dE_term = -3.061e-01 (kT) dpV = -2.822e-04 d = -3.064e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .00 .07 .02 .00 .14 .00 1.0 Replica exchange at step 124400 time 248.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .05 .00 1.0 .09 .20 .03 Replica exchange at step 124500 time 249.00000 Repl 0 <-> 1 dE_term = 1.079e+00 (kT) dpV = 1.372e-04 d = 1.079e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .34 .01 .27 .05 .23 .30 .01 1.0 Replica exchange at step 124600 time 249.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .03 .28 .01 1.0 1.0 .01 1.0 Replica exchange at step 124700 time 249.39999 Repl 0 <-> 1 dE_term = 9.434e-01 (kT) dpV = -4.187e-05 d = 9.434e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .39 .20 .35 .07 .01 .03 .31 1.0 Replica exchange at step 124800 time 249.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .00 .02 .14 1.0 .01 .12 .40 Replica exchange at step 124900 time 249.80000 Repl 0 <-> 1 dE_term = -1.528e-01 (kT) dpV = 1.255e-04 d = -1.526e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .10 .46 1.0 .01 .94 .99 Replica exchange at step 125000 time 250.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .94 1.0 .03 .18 1.0 .13 Replica exchange at step 125100 time 250.20000 Repl 0 <-> 1 dE_term = 9.207e-01 (kT) dpV = -1.053e-04 d = 9.206e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .40 .03 .01 .07 .01 .18 .03 1.0 Replica exchange at step 125200 time 250.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .07 .18 .04 .01 .08 .12 1.0 Replica exchange at step 125300 time 250.60001 Repl 0 <-> 1 dE_term = 9.571e-01 (kT) dpV = 2.194e-04 d = 9.573e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .38 .00 .07 .12 .33 .11 .00 1.0 Replica exchange at step 125400 time 250.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .05 1.0 .60 .03 .26 .35 1.0 Replica exchange at step 125500 time 251.00000 Repl 0 <-> 1 dE_term = 3.410e+00 (kT) dpV = 3.616e-04 d = 3.410e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .67 .00 .03 .08 .02 .90 .93 Replica exchange at step 125600 time 251.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .01 .01 1.0 .02 1.0 .26 .29 Replica exchange at step 125700 time 251.39999 Repl 0 <-> 1 dE_term = 1.236e+00 (kT) dpV = 2.015e-04 d = 1.237e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .29 .72 .02 .09 .06 .80 .12 .99 Replica exchange at step 125800 time 251.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .19 .07 .12 .15 .15 .02 Replica exchange at step 125900 time 251.80000 Repl 0 <-> 1 dE_term = 5.876e+00 (kT) dpV = -1.040e-04 d = 5.875e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .05 .04 1.0 1.0 .18 .01 1.0 Replica exchange at step 126000 time 252.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .01 .08 .82 1.0 .09 Replica exchange at step 126100 time 252.20000 Repl 0 <-> 1 dE_term = 4.633e+00 (kT) dpV = 1.866e-05 d = 4.634e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .03 1.0 .83 .60 .19 .01 .95 Replica exchange at step 126200 time 252.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .12 .00 .03 .09 .21 .24 Replica exchange at step 126300 time 252.60001 Repl 0 <-> 1 dE_term = 3.336e+00 (kT) dpV = -9.084e-05 d = 3.336e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .03 .01 1.0 .01 .08 .00 1.0 Replica exchange at step 126400 time 252.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .05 1.0 1.0 .06 .01 1.0 .13 Replica exchange at step 126500 time 253.00000 Repl 0 <-> 1 dE_term = 5.307e+00 (kT) dpV = -2.473e-06 d = 5.307e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .08 .40 .43 .05 1.0 .05 .99 Replica exchange at step 126600 time 253.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .39 .00 .06 .27 .03 .01 .04 Replica exchange at step 126700 time 253.39999 Repl 0 <-> 1 dE_term = 4.421e+00 (kT) dpV = 2.943e-04 d = 4.421e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 1.0 .49 .00 .06 .03 1.0 Replica exchange at step 126800 time 253.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .46 .00 .02 .02 1.0 .01 .43 Replica exchange at step 126900 time 253.80000 Repl 0 <-> 1 dE_term = 3.042e+00 (kT) dpV = 1.440e-04 d = 3.042e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 .85 .38 .36 .19 .24 .02 .98 Replica exchange at step 127000 time 254.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .08 .01 .00 .03 .08 .10 1.0 Replica exchange at step 127100 time 254.20000 Repl 0 <-> 1 dE_term = 3.930e+00 (kT) dpV = 1.773e-04 d = 3.931e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .03 1.0 1.0 .31 .02 .02 1.0 Replica exchange at step 127200 time 254.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .07 .56 .22 .10 .37 .01 1.0 Replica exchange at step 127300 time 254.60001 Repl 0 <-> 1 dE_term = 1.286e+00 (kT) dpV = 1.855e-04 d = 1.287e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .28 .05 .65 .02 .02 1.0 .77 1.0 Replica exchange at step 127400 time 254.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .06 1.0 .48 .18 .04 1.0 Replica exchange at step 127500 time 255.00000 Repl 0 <-> 1 dE_term = 3.545e+00 (kT) dpV = 6.549e-05 d = 3.545e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .03 .74 .19 .03 .14 .08 .91 Replica exchange at step 127600 time 255.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .05 .55 .83 .13 .38 .06 Replica exchange at step 127700 time 255.39999 Repl 0 <-> 1 dE_term = 3.446e+00 (kT) dpV = -5.892e-05 d = 3.446e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .29 .02 .02 .25 .23 .05 1.0 Replica exchange at step 127800 time 255.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .26 .29 .24 .63 .00 .53 Replica exchange at step 127900 time 255.80000 Repl 0 <-> 1 dE_term = -1.887e+00 (kT) dpV = -1.084e-04 d = -1.887e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .70 .01 .01 .03 .38 .88 .99 Replica exchange at step 128000 time 256.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .87 1.0 1.0 .13 .01 .27 Replica exchange at step 128100 time 256.20001 Repl 0 <-> 1 dE_term = 7.261e-01 (kT) dpV = 6.826e-05 d = 7.262e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .48 .72 .01 1.0 .05 1.0 .75 1.0 Replica exchange at step 128200 time 256.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .00 .02 .12 1.0 .18 .01 1.0 Replica exchange at step 128300 time 256.60001 Repl 0 <-> 1 dE_term = -1.699e+00 (kT) dpV = -7.051e-05 d = -1.699e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .00 .48 1.0 .23 1.0 1.0 Replica exchange at step 128400 time 256.79999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .17 .43 .08 .86 .05 .25 1.0 Replica exchange at step 128500 time 257.00000 Repl 0 <-> 1 dE_term = -1.383e-01 (kT) dpV = -5.397e-05 d = -1.384e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .01 1.0 .07 .06 .00 1.0 Replica exchange at step 128600 time 257.20001 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .03 .10 .07 .56 1.0 .50 .01 Replica exchange at step 128700 time 257.39999 Repl 0 <-> 1 dE_term = 4.713e+00 (kT) dpV = 5.129e-05 d = 4.713e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .33 .02 1.0 .02 .03 .04 1.0 Replica exchange at step 128800 time 257.60001 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .09 .01 1.0 1.0 .56 1.0 .08 Replica exchange at step 128900 time 257.79999 Repl 0 <-> 1 dE_term = 7.484e-01 (kT) dpV = 8.575e-05 d = 7.485e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .47 .05 .10 .01 .00 .06 .20 .96 Replica exchange at step 129000 time 258.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .03 1.0 .23 1.0 .86 .00 .05 Replica exchange at step 129100 time 258.20001 Repl 0 <-> 1 dE_term = -1.152e+00 (kT) dpV = 4.777e-05 d = -1.151e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .00 .12 .10 .11 1.0 .46 1.0 Replica exchange at step 129200 time 258.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .02 .28 .01 1.0 .04 .08 .42 Replica exchange at step 129300 time 258.60001 Repl 0 <-> 1 dE_term = 1.532e+00 (kT) dpV = 1.109e-05 d = 1.532e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .22 .00 .40 .03 .15 .63 .12 1.0 Replica exchange at step 129400 time 258.79999 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 1.0 1.0 .14 .02 .04 .01 Replica exchange at step 129500 time 259.00000 Repl 0 <-> 1 dE_term = -1.680e+00 (kT) dpV = -9.234e-05 d = -1.681e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .05 .25 .30 .11 .00 .79 1.0 Replica exchange at step 129600 time 259.20001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .05 .11 .02 .04 1.0 .05 Replica exchange at step 129700 time 259.39999 Repl 0 <-> 1 dE_term = 5.541e+00 (kT) dpV = 2.324e-04 d = 5.541e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 1.0 .06 .07 1.0 .21 .89 Replica exchange at step 129800 time 259.60001 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .72 1.0 .15 .10 .16 .01 Replica exchange at step 129900 time 259.79999 Repl 0 <-> 1 dE_term = -8.899e-01 (kT) dpV = -4.127e-05 d = -8.899e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .73 .02 .20 .01 1.0 .00 1.0 Replica exchange at step 130000 time 260.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .09 .09 .20 1.0 .07 1.0 1.0 Replica exchange at step 130100 time 260.20001 Repl 0 <-> 1 dE_term = -1.214e+00 (kT) dpV = 1.528e-04 d = -1.214e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .16 .02 .50 1.0 .08 .29 .92 Replica exchange at step 130200 time 260.39999 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 .03 .12 .08 .01 .61 .00 Replica exchange at step 130300 time 260.60001 Repl 0 <-> 1 dE_term = 6.986e+00 (kT) dpV = 1.579e-04 d = 6.986e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .01 1.0 .02 .83 .15 .01 1.0 Replica exchange at step 130400 time 260.79999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .22 1.0 .01 .01 .01 1.0 Replica exchange at step 130500 time 261.00000 Repl 0 <-> 1 dE_term = 3.076e+00 (kT) dpV = 2.258e-05 d = 3.076e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .05 .03 .04 1.0 1.0 1.0 .08 1.0 Replica exchange at step 130600 time 261.20001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .76 .01 .01 .23 .02 .18 1.0 Replica exchange at step 130700 time 261.39999 Repl 0 <-> 1 dE_term = 4.617e+00 (kT) dpV = -9.530e-05 d = 4.617e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .03 1.0 .36 .05 .06 1.0 1.0 Replica exchange at step 130800 time 261.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .50 .01 .06 .07 .06 1.0 Replica exchange at step 130900 time 261.79999 Repl 0 <-> 1 dE_term = 4.899e+00 (kT) dpV = -9.442e-05 d = 4.899e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .67 .03 .06 .67 .02 .03 .99 Replica exchange at step 131000 time 262.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .11 .02 .01 .03 .04 .10 .03 Replica exchange at step 131100 time 262.20001 Repl 0 <-> 1 dE_term = 4.159e+00 (kT) dpV = -7.216e-06 d = 4.159e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .02 1.0 1.0 1.0 .00 1.0 1.0 1.0 Replica exchange at step 131200 time 262.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .01 .91 .02 .23 1.0 1.0 Replica exchange at step 131300 time 262.60001 Repl 0 <-> 1 dE_term = 6.061e-01 (kT) dpV = 7.074e-05 d = 6.062e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .55 1.0 1.0 .02 .40 .01 .49 .97 Replica exchange at step 131400 time 262.79999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .20 1.0 .00 .33 .09 .15 Replica exchange at step 131500 time 263.00000 Repl 0 <-> 1 dE_term = 2.445e+00 (kT) dpV = 1.294e-04 d = 2.445e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .09 .10 .02 .16 .89 .01 .43 1.0 Replica exchange at step 131600 time 263.20001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .06 1.0 .15 .00 .11 .01 .58 Replica exchange at step 131700 time 263.39999 Repl 0 <-> 1 dE_term = 3.142e+00 (kT) dpV = 2.043e-04 d = 3.142e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 .09 .05 1.0 .08 .37 1.0 1.0 Replica exchange at step 131800 time 263.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .78 1.0 .00 .02 1.0 .01 1.0 Replica exchange at step 131900 time 263.79999 Repl 0 <-> 1 dE_term = 4.170e+00 (kT) dpV = 1.459e-04 d = 4.170e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .03 .23 .10 .07 1.0 1.0 1.0 Replica exchange at step 132000 time 264.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .16 1.0 1.0 1.0 .01 .11 Replica exchange at step 132100 time 264.20001 Repl 0 <-> 1 dE_term = 2.532e+00 (kT) dpV = 7.270e-05 d = 2.532e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .08 .00 .01 .03 .03 .04 1.0 .92 Replica exchange at step 132200 time 264.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .68 .98 .05 .14 .84 .05 .04 Replica exchange at step 132300 time 264.60001 Repl 0 <-> 1 dE_term = 1.765e+00 (kT) dpV = -1.275e-04 d = 1.765e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .17 .06 .02 .54 .04 .02 .06 .96 Replica exchange at step 132400 time 264.79999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .70 .11 .20 .01 .91 .30 .09 Replica exchange at step 132500 time 265.00000 Repl 0 <-> 1 dE_term = 5.693e+00 (kT) dpV = 1.660e-05 d = 5.693e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .01 .31 1.0 .39 .01 .00 .97 Replica exchange at step 132600 time 265.20001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .07 .03 .13 .62 1.0 .01 Replica exchange at step 132700 time 265.39999 Repl 0 <-> 1 dE_term = 2.754e+00 (kT) dpV = -1.715e-05 d = 2.754e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .06 .16 1.0 .40 1.0 .08 .13 .99 Replica exchange at step 132800 time 265.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .63 .18 .00 .00 .14 .04 .46 Replica exchange at step 132900 time 265.79999 Repl 0 <-> 1 dE_term = 7.079e+00 (kT) dpV = 2.133e-04 d = 7.080e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .47 .02 1.0 .00 .17 .25 .94 Replica exchange at step 133000 time 266.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .13 .05 1.0 1.0 .04 .02 Replica exchange at step 133100 time 266.20001 Repl 0 <-> 1 dE_term = 3.549e+00 (kT) dpV = -2.399e-05 d = 3.549e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 1.0 .20 .97 .09 .20 1.0 .95 Replica exchange at step 133200 time 266.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .05 .01 .36 .64 .05 1.0 Replica exchange at step 133300 time 266.60001 Repl 0 <-> 1 dE_term = -2.318e+00 (kT) dpV = -5.526e-05 d = -2.318e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 1.0 .19 .02 .15 1.0 Replica exchange at step 133400 time 266.79999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .27 .01 .40 .00 1.0 .07 Replica exchange at step 133500 time 267.00000 Repl 0 <-> 1 dE_term = 2.629e+00 (kT) dpV = 9.091e-05 d = 2.629e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .07 .25 .45 1.0 .29 .22 1.0 .98 Replica exchange at step 133600 time 267.20001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .20 .00 .14 .77 .00 .10 .22 Replica exchange at step 133700 time 267.39999 Repl 0 <-> 1 dE_term = 2.190e+00 (kT) dpV = 2.116e-04 d = 2.190e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .11 .24 .25 .86 1.0 .63 .24 .90 Replica exchange at step 133800 time 267.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .19 .00 .32 .01 .02 .02 .77 Replica exchange at step 133900 time 267.79999 Repl 0 <-> 1 dE_term = -5.926e-01 (kT) dpV = -1.957e-04 d = -5.928e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .81 .15 .69 1.0 .04 .19 1.0 Replica exchange at step 134000 time 268.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .01 .11 .01 .00 .01 .11 Replica exchange at step 134100 time 268.20001 Repl 0 <-> 1 dE_term = 4.415e+00 (kT) dpV = 5.236e-05 d = 4.416e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .10 .08 1.0 1.0 1.0 1.0 .93 Replica exchange at step 134200 time 268.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .22 .05 .26 .15 .58 .07 .15 Replica exchange at step 134300 time 268.60001 Repl 0 <-> 1 dE_term = 1.689e+00 (kT) dpV = -1.348e-04 d = 1.689e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .18 .15 .05 1.0 1.0 .03 .43 1.0 Replica exchange at step 134400 time 268.79999 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .03 1.0 .58 .01 .16 1.0 Replica exchange at step 134500 time 269.00000 Repl 0 <-> 1 dE_term = 3.398e-01 (kT) dpV = -3.754e-04 d = 3.394e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .71 .40 .03 .01 .21 .06 .05 .89 Replica exchange at step 134600 time 269.20001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .01 1.0 .04 .06 .49 .21 Replica exchange at step 134700 time 269.39999 Repl 0 <-> 1 dE_term = 2.167e+00 (kT) dpV = 3.739e-04 d = 2.167e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .11 1.0 .20 .03 1.0 .01 .17 1.0 Replica exchange at step 134800 time 269.60001 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .67 .01 1.0 .28 .11 .68 .20 Replica exchange at step 134900 time 269.79999 Repl 0 <-> 1 dE_term = 3.077e+00 (kT) dpV = 1.000e-04 d = 3.077e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 .07 .10 .04 1.0 .04 .20 .97 Replica exchange at step 135000 time 270.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .07 .08 .25 .31 .02 .37 .07 Replica exchange at step 135100 time 270.20001 Repl 0 <-> 1 dE_term = -1.022e+00 (kT) dpV = -3.679e-04 d = -1.023e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .13 .19 .27 .02 .02 .95 Replica exchange at step 135200 time 270.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .78 .00 1.0 .25 .01 1.0 .01 Replica exchange at step 135300 time 270.60001 Repl 0 <-> 1 dE_term = 2.542e+00 (kT) dpV = 2.980e-04 d = 2.543e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .08 .01 .31 1.0 1.0 .39 .08 1.0 Replica exchange at step 135400 time 270.79999 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .06 .13 .21 .07 1.0 .32 .03 Replica exchange at step 135500 time 271.00000 Repl 0 <-> 1 dE_term = 1.389e-01 (kT) dpV = 1.679e-05 d = 1.389e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .87 .12 .36 .34 .43 1.0 .00 .90 Replica exchange at step 135600 time 271.20001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .19 .01 .00 .01 .01 1.0 .13 Replica exchange at step 135700 time 271.39999 Repl 0 <-> 1 dE_term = 1.375e+00 (kT) dpV = 6.078e-05 d = 1.375e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .25 .02 .01 .20 1.0 .12 .00 .93 Replica exchange at step 135800 time 271.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .25 .03 .14 .03 1.0 .11 1.0 Replica exchange at step 135900 time 271.79999 Repl 0 <-> 1 dE_term = -6.979e-01 (kT) dpV = 9.094e-05 d = -6.978e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .08 .19 1.0 .36 1.0 .02 1.0 Replica exchange at step 136000 time 272.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 1.0 .53 .02 .04 .35 1.0 Replica exchange at step 136100 time 272.20001 Repl 0 <-> 1 dE_term = 2.413e+00 (kT) dpV = -4.464e-05 d = 2.413e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .09 .32 .75 .03 .05 .01 .17 .96 Replica exchange at step 136200 time 272.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .14 .28 .00 .03 1.0 .50 .05 Replica exchange at step 136300 time 272.60001 Repl 0 <-> 1 dE_term = 1.955e+00 (kT) dpV = 1.844e-05 d = 1.955e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .14 .07 .39 .12 .01 .02 .14 .89 Replica exchange at step 136400 time 272.79999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .02 .01 .06 .35 1.0 .03 Replica exchange at step 136500 time 273.00000 Repl 0 <-> 1 dE_term = -3.957e+00 (kT) dpV = 3.029e-05 d = -3.957e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .35 .27 1.0 .01 .02 .48 1.0 Replica exchange at step 136600 time 273.20001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .31 .06 .14 .07 .82 1.0 .71 Replica exchange at step 136700 time 273.39999 Repl 0 <-> 1 dE_term = 2.178e+00 (kT) dpV = 5.731e-05 d = 2.178e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 .39 .07 .33 .03 .03 .19 .95 Replica exchange at step 136800 time 273.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .00 .10 .01 .07 1.0 .93 .42 Replica exchange at step 136900 time 273.79999 Repl 0 <-> 1 dE_term = 4.403e+00 (kT) dpV = 2.480e-04 d = 4.403e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .01 .71 .14 .03 .01 .04 .99 Replica exchange at step 137000 time 274.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .00 .50 .00 1.0 1.0 .21 .19 Replica exchange at step 137100 time 274.20001 Repl 0 <-> 1 dE_term = 2.184e+00 (kT) dpV = 2.586e-04 d = 2.185e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .11 .01 .18 .89 .53 .00 1.0 1.0 Replica exchange at step 137200 time 274.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .00 1.0 .02 .22 .06 .02 1.0 Replica exchange at step 137300 time 274.60001 Repl 0 <-> 1 dE_term = 1.405e+00 (kT) dpV = -1.745e-04 d = 1.405e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 15 Repl pr .25 .07 1.0 1.0 .14 .02 .76 .92 Replica exchange at step 137400 time 274.79999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .30 .02 .01 .73 .00 .01 .38 Replica exchange at step 137500 time 275.00000 Repl 0 <-> 1 dE_term = 3.633e+00 (kT) dpV = -1.858e-04 d = 3.633e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .03 .09 1.0 1.0 .21 .75 .10 1.0 Replica exchange at step 137600 time 275.20001 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .08 .15 .01 .05 .61 Replica exchange at step 137700 time 275.39999 Repl 0 <-> 1 dE_term = 2.640e+00 (kT) dpV = -2.195e-04 d = 2.639e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .07 .02 .38 .53 .01 1.0 1.0 .97 Replica exchange at step 137800 time 275.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .09 .02 .59 .23 .52 .01 1.0 Replica exchange at step 137900 time 275.79999 Repl 0 <-> 1 dE_term = 2.162e-01 (kT) dpV = -7.592e-05 d = 2.161e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .81 .00 .85 .05 .13 .17 .11 1.0 Replica exchange at step 138000 time 276.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .59 .01 .02 1.0 1.0 .01 .51 Replica exchange at step 138100 time 276.20001 Repl 0 <-> 1 dE_term = -1.905e+00 (kT) dpV = -1.276e-04 d = -1.905e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .02 1.0 .00 1.0 .03 1.0 .93 Replica exchange at step 138200 time 276.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .00 1.0 1.0 1.0 .03 .21 Replica exchange at step 138300 time 276.60001 Repl 0 <-> 1 dE_term = 1.603e+00 (kT) dpV = 2.552e-05 d = 1.603e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .20 .70 .00 .01 .78 .06 .06 .90 Replica exchange at step 138400 time 276.79999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .10 1.0 .09 .40 .05 .17 Replica exchange at step 138500 time 277.00000 Repl 0 <-> 1 dE_term = 4.691e+00 (kT) dpV = 1.231e-04 d = 4.691e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .01 .46 .11 .03 1.0 1.0 .01 1.0 Replica exchange at step 138600 time 277.20001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .17 .80 .02 .01 .07 .01 1.0 Replica exchange at step 138700 time 277.39999 Repl 0 <-> 1 dE_term = 4.330e+00 (kT) dpV = 4.967e-05 d = 4.330e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .22 .13 1.0 .01 1.0 .21 1.0 Replica exchange at step 138800 time 277.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .30 .71 .02 .03 .26 .01 .14 Replica exchange at step 138900 time 277.79999 Repl 0 <-> 1 dE_term = 4.163e+00 (kT) dpV = 4.106e-05 d = 4.163e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .07 .01 .10 .10 .01 1.0 .95 Replica exchange at step 139000 time 278.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .35 .19 1.0 .92 .02 1.0 Replica exchange at step 139100 time 278.20001 Repl 0 <-> 1 dE_term = 5.549e-01 (kT) dpV = 2.587e-04 d = 5.552e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .57 .65 .04 .02 .33 .01 .04 1.0 Replica exchange at step 139200 time 278.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .01 1.0 .01 .05 1.0 1.0 1.0 Replica exchange at step 139300 time 278.60001 Repl 0 <-> 1 dE_term = -6.492e-01 (kT) dpV = -2.317e-04 d = -6.494e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .30 .17 .01 .94 .28 1.0 1.0 Replica exchange at step 139400 time 278.79999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .04 .05 .10 .03 .06 .03 Replica exchange at step 139500 time 279.00000 Repl 0 <-> 1 dE_term = 1.469e+00 (kT) dpV = 9.378e-05 d = 1.469e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .23 .14 1.0 1.0 .28 .74 1.0 1.0 Replica exchange at step 139600 time 279.20001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .02 1.0 1.0 .01 .25 .95 .05 Replica exchange at step 139700 time 279.39999 Repl 0 <-> 1 dE_term = -4.473e-02 (kT) dpV = -8.762e-05 d = -4.482e-02 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .01 .12 .17 .26 .40 .95 Replica exchange at step 139800 time 279.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .12 .24 .09 .04 .00 .08 Replica exchange at step 139900 time 279.79999 Repl 0 <-> 1 dE_term = 1.179e+00 (kT) dpV = 9.956e-05 d = 1.179e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .31 .09 .10 .02 1.0 1.0 .53 1.0 Replica exchange at step 140000 time 280.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .07 .01 .55 .01 .01 .06 Replica exchange at step 140100 time 280.20001 Repl 0 <-> 1 dE_term = -1.190e+00 (kT) dpV = 1.418e-04 d = -1.190e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 1.0 .02 .05 .23 1.0 1.0 Replica exchange at step 140200 time 280.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .21 .44 .05 .39 .03 .00 .25 Replica exchange at step 140300 time 280.60001 Repl 0 <-> 1 dE_term = -4.677e-01 (kT) dpV = -1.735e-04 d = -4.678e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 15 Repl pr 1.0 .13 .62 .08 .59 .83 .57 .94 Replica exchange at step 140400 time 280.79999 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .17 .00 .02 1.0 .14 .61 .10 Replica exchange at step 140500 time 281.00000 Repl 0 <-> 1 dE_term = -9.649e-01 (kT) dpV = 2.696e-05 d = -9.649e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 1.0 .06 .00 .12 .87 .05 .95 Replica exchange at step 140600 time 281.20001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .05 .01 .35 .31 .06 .42 .01 Replica exchange at step 140700 time 281.39999 Repl 0 <-> 1 dE_term = 4.180e+00 (kT) dpV = -5.636e-05 d = 4.180e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .03 .13 .08 .00 1.0 .11 1.0 Replica exchange at step 140800 time 281.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .70 .11 .22 .08 .18 1.0 1.0 Replica exchange at step 140900 time 281.79999 Repl 0 <-> 1 dE_term = 4.586e+00 (kT) dpV = 1.502e-05 d = 4.586e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .03 .18 .09 .00 1.0 .02 1.0 Replica exchange at step 141000 time 282.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .07 .13 .02 .54 1.0 .22 .04 Replica exchange at step 141100 time 282.20001 Repl 0 <-> 1 dE_term = 2.109e+00 (kT) dpV = 2.257e-04 d = 2.109e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .12 .06 .21 .02 .00 .64 .01 1.0 Replica exchange at step 141200 time 282.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .20 .01 .11 .05 .33 .67 Replica exchange at step 141300 time 282.60001 Repl 0 <-> 1 dE_term = 4.804e+00 (kT) dpV = -1.439e-04 d = 4.804e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .19 .98 .04 .04 .39 .01 .96 Replica exchange at step 141400 time 282.79999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .08 1.0 .33 .04 .04 1.0 .02 Replica exchange at step 141500 time 283.00000 Repl 0 <-> 1 dE_term = 1.224e+00 (kT) dpV = -1.124e-05 d = 1.224e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .29 .12 1.0 .01 .05 .04 .05 1.0 Replica exchange at step 141600 time 283.20001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .06 .14 .40 .13 .21 .12 .05 Replica exchange at step 141700 time 283.39999 Repl 0 <-> 1 dE_term = 1.891e+00 (kT) dpV = 1.192e-04 d = 1.891e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .15 .19 .24 1.0 .23 .58 .53 .98 Replica exchange at step 141800 time 283.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 .01 .02 .29 .02 .03 .03 Replica exchange at step 141900 time 283.79999 Repl 0 <-> 1 dE_term = 2.399e+00 (kT) dpV = -5.535e-05 d = 2.399e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .09 .02 1.0 .23 .02 .43 .05 1.0 Replica exchange at step 142000 time 284.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .04 .11 .07 1.0 .36 .01 Replica exchange at step 142100 time 284.20001 Repl 0 <-> 1 dE_term = 3.831e+00 (kT) dpV = -1.629e-05 d = 3.831e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .02 .04 .01 .64 .19 1.0 .08 1.0 Replica exchange at step 142200 time 284.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .07 1.0 .20 .00 .04 .05 .33 Replica exchange at step 142300 time 284.60001 Repl 0 <-> 1 dE_term = -1.879e+00 (kT) dpV = -3.125e-05 d = -1.879e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .00 1.0 1.0 1.0 1.0 1.0 Replica exchange at step 142400 time 284.79999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .29 1.0 1.0 .30 .00 .89 .56 Replica exchange at step 142500 time 285.00000 Repl 0 <-> 1 dE_term = 2.250e+00 (kT) dpV = 4.274e-05 d = 2.250e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .11 .06 .01 .02 .19 .17 .01 1.0 Replica exchange at step 142600 time 285.20001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .01 .56 .08 .13 .04 1.0 Replica exchange at step 142700 time 285.39999 Repl 0 <-> 1 dE_term = 4.314e+00 (kT) dpV = 2.662e-05 d = 4.314e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 .21 .00 .01 .06 .01 1.0 Replica exchange at step 142800 time 285.60001 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .01 .01 .04 1.0 .02 1.0 .27 Replica exchange at step 142900 time 285.79999 Repl 0 <-> 1 dE_term = 1.986e+00 (kT) dpV = 1.578e-04 d = 1.986e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .14 1.0 .10 1.0 .08 .01 .36 .98 Replica exchange at step 143000 time 286.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .20 .60 1.0 .02 .03 .01 .06 Replica exchange at step 143100 time 286.20001 Repl 0 <-> 1 dE_term = 5.878e+00 (kT) dpV = 1.971e-04 d = 5.878e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .21 .03 .10 1.0 .07 .56 .98 Replica exchange at step 143200 time 286.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .03 .11 .49 .02 1.0 .09 .04 Replica exchange at step 143300 time 286.60001 Repl 0 <-> 1 dE_term = 2.358e+00 (kT) dpV = 8.764e-05 d = 2.358e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .09 .08 .01 1.0 .02 .00 .28 1.0 Replica exchange at step 143400 time 286.79999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .20 .69 .12 .52 .09 .02 Replica exchange at step 143500 time 287.00000 Repl 0 <-> 1 dE_term = 1.051e+00 (kT) dpV = 1.030e-04 d = 1.051e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .35 .00 .20 .03 1.0 .25 .03 1.0 Replica exchange at step 143600 time 287.20001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .81 .40 .04 .02 .02 .17 .22 Replica exchange at step 143700 time 287.39999 Repl 0 <-> 1 dE_term = 1.649e+00 (kT) dpV = 2.306e-04 d = 1.650e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .19 .03 .98 .03 .76 1.0 .08 1.0 Replica exchange at step 143800 time 287.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .06 1.0 .07 .02 .01 1.0 .01 Replica exchange at step 143900 time 287.79999 Repl 0 <-> 1 dE_term = 3.626e+00 (kT) dpV = 2.342e-04 d = 3.626e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .67 .13 .02 1.0 .34 .02 1.0 Replica exchange at step 144000 time 288.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 1.0 .01 .03 .08 .29 .02 Replica exchange at step 144100 time 288.20001 Repl 0 <-> 1 dE_term = 5.786e+00 (kT) dpV = 3.249e-05 d = 5.786e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .01 .78 .53 .20 1.0 .01 1.0 Replica exchange at step 144200 time 288.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .04 .03 .05 .43 .57 .03 Replica exchange at step 144300 time 288.60001 Repl 0 <-> 1 dE_term = 1.336e+00 (kT) dpV = -6.315e-05 d = 1.336e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .26 .00 .11 .09 .60 .14 .04 1.0 Replica exchange at step 144400 time 288.79999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .25 1.0 .12 .00 1.0 .03 .77 Replica exchange at step 144500 time 289.00000 Repl 0 <-> 1 dE_term = 3.415e+00 (kT) dpV = -8.689e-06 d = 3.415e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .00 .05 .47 .55 .06 .12 1.0 Replica exchange at step 144600 time 289.20001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 1.0 .04 .02 .05 .00 1.0 Replica exchange at step 144700 time 289.39999 Repl 0 <-> 1 dE_term = 4.920e+00 (kT) dpV = 3.257e-04 d = 4.920e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .08 .01 1.0 .98 .50 .07 .96 Replica exchange at step 144800 time 289.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .01 .20 .02 .00 .00 1.0 Replica exchange at step 144900 time 289.79999 Repl 0 <-> 1 dE_term = 5.438e-01 (kT) dpV = 1.703e-04 d = 5.439e-01 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .58 1.0 .36 .52 .56 1.0 1.0 1.0 Replica exchange at step 145000 time 290.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .85 .00 .02 .24 .08 .65 1.0 Replica exchange at step 145100 time 290.20001 Repl 0 <-> 1 dE_term = 5.686e+00 (kT) dpV = 2.884e-04 d = 5.686e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .05 1.0 .31 .38 .00 .22 .99 Replica exchange at step 145200 time 290.39999 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 1.0 1.0 .01 .07 .84 .01 Replica exchange at step 145300 time 290.60001 Repl 0 <-> 1 dE_term = 3.845e+00 (kT) dpV = 1.333e-04 d = 3.845e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .02 .00 .50 1.0 .00 .18 1.0 Replica exchange at step 145400 time 290.79999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .06 .80 .05 .09 .86 .01 .08 Replica exchange at step 145500 time 291.00000 Repl 0 <-> 1 dE_term = 2.693e+00 (kT) dpV = 5.265e-05 d = 2.693e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 1.0 .07 .32 .22 .00 1.0 .97 Replica exchange at step 145600 time 291.20001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .13 .05 .06 .45 .12 1.0 .59 Replica exchange at step 145700 time 291.39999 Repl 0 <-> 1 dE_term = 7.263e-01 (kT) dpV = 1.394e-04 d = 7.264e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .48 .64 .02 .11 .32 .00 1.0 .95 Replica exchange at step 145800 time 291.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .68 .02 .09 .11 1.0 .05 .09 Replica exchange at step 145900 time 291.79999 Repl 0 <-> 1 dE_term = 4.677e+00 (kT) dpV = 2.776e-04 d = 4.678e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .18 .01 .08 .35 .01 .32 1.0 Replica exchange at step 146000 time 292.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .33 .25 1.0 .04 .70 .14 Replica exchange at step 146100 time 292.20001 Repl 0 <-> 1 dE_term = 4.587e+00 (kT) dpV = 3.029e-04 d = 4.587e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .02 .10 .04 .01 .42 .98 Replica exchange at step 146200 time 292.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .19 .22 .25 .96 .39 .08 .00 Replica exchange at step 146300 time 292.60001 Repl 0 <-> 1 dE_term = 3.391e+00 (kT) dpV = 5.354e-05 d = 3.391e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .03 .37 .00 .11 .81 .02 1.0 1.0 Replica exchange at step 146400 time 292.79999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .29 .01 .00 .08 .06 .02 Replica exchange at step 146500 time 293.00000 Repl 0 <-> 1 dE_term = 1.825e+00 (kT) dpV = -7.455e-05 d = 1.825e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .16 .92 .94 .06 .06 .05 .99 1.0 Replica exchange at step 146600 time 293.20001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .01 .01 .12 .02 .29 .40 Replica exchange at step 146700 time 293.39999 Repl 0 <-> 1 dE_term = 4.145e-01 (kT) dpV = 2.497e-04 d = 4.148e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .66 .13 .07 1.0 .00 .01 .38 .94 Replica exchange at step 146800 time 293.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .06 .00 .11 .07 .10 .07 Replica exchange at step 146900 time 293.79999 Repl 0 <-> 1 dE_term = 2.919e+00 (kT) dpV = 7.385e-05 d = 2.919e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .00 .01 .19 .02 .07 .05 1.0 Replica exchange at step 147000 time 294.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .21 .02 .19 1.0 .20 1.0 Replica exchange at step 147100 time 294.20001 Repl 0 <-> 1 dE_term = 1.493e+00 (kT) dpV = -3.211e-05 d = 1.493e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .22 1.0 .01 1.0 .21 .56 .00 .95 Replica exchange at step 147200 time 294.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .76 1.0 .02 .15 .01 1.0 Replica exchange at step 147300 time 294.60001 Repl 0 <-> 1 dE_term = 2.360e+00 (kT) dpV = 2.883e-04 d = 2.360e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .09 .88 .01 1.0 .06 .00 .04 .97 Replica exchange at step 147400 time 294.79999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .02 1.0 .59 .09 .75 .64 .02 Replica exchange at step 147500 time 295.00000 Repl 0 <-> 1 dE_term = 1.866e+00 (kT) dpV = 2.751e-04 d = 1.866e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .15 .10 .07 .01 .02 .01 .05 1.0 Replica exchange at step 147600 time 295.20001 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .03 .10 .51 1.0 .49 .78 .80 Replica exchange at step 147700 time 295.39999 Repl 0 <-> 1 dE_term = 2.146e+00 (kT) dpV = 8.148e-05 d = 2.146e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .12 .01 .05 .17 1.0 .40 .03 .92 Replica exchange at step 147800 time 295.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 1.0 .99 .40 .06 .16 .30 Replica exchange at step 147900 time 295.79999 Repl 0 <-> 1 dE_term = 1.405e+00 (kT) dpV = -1.533e-04 d = 1.404e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .25 .80 .07 .06 .46 .13 .05 .84 Replica exchange at step 148000 time 296.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .03 .27 .20 .00 1.0 .44 Replica exchange at step 148100 time 296.20001 Repl 0 <-> 1 dE_term = 2.402e+00 (kT) dpV = -1.175e-04 d = 2.402e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .09 .73 .01 .43 1.0 .06 .07 1.0 Replica exchange at step 148200 time 296.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .02 1.0 .24 .82 .77 .01 Replica exchange at step 148300 time 296.60001 Repl 0 <-> 1 dE_term = 2.219e+00 (kT) dpV = 6.229e-05 d = 2.219e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .11 1.0 .03 .96 .08 .02 .01 1.0 Replica exchange at step 148400 time 296.79999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .18 .02 .45 .28 .14 .00 .16 Replica exchange at step 148500 time 297.00000 Repl 0 <-> 1 dE_term = 5.660e+00 (kT) dpV = -1.687e-05 d = 5.659e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .63 .12 .27 .16 1.0 .22 1.0 Replica exchange at step 148600 time 297.20001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .03 .03 .13 .03 .03 Replica exchange at step 148700 time 297.39999 Repl 0 <-> 1 dE_term = 2.712e+00 (kT) dpV = -2.100e-05 d = 2.712e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .07 .46 1.0 .94 1.0 .01 1.0 1.0 Replica exchange at step 148800 time 297.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .01 .03 .03 .00 1.0 .97 1.0 Replica exchange at step 148900 time 297.79999 Repl 0 <-> 1 dE_term = -3.015e-01 (kT) dpV = 1.780e-05 d = -3.015e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .06 .02 .03 1.0 .03 .07 1.0 Replica exchange at step 149000 time 298.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .11 .07 1.0 1.0 1.0 .08 .19 Replica exchange at step 149100 time 298.20001 Repl 0 <-> 1 dE_term = 5.340e-01 (kT) dpV = 2.507e-05 d = 5.340e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .59 .11 .09 .47 .11 .00 1.0 .96 Replica exchange at step 149200 time 298.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .42 .18 .05 .04 .17 1.0 .04 Replica exchange at step 149300 time 298.60001 Repl 0 <-> 1 dE_term = 1.085e+00 (kT) dpV = -4.037e-05 d = 1.085e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .34 .19 .07 1.0 .21 .11 .03 1.0 Replica exchange at step 149400 time 298.79999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .86 .04 .00 .04 1.0 .29 Replica exchange at step 149500 time 299.00000 Repl 0 <-> 1 dE_term = -1.430e+00 (kT) dpV = -1.703e-04 d = -1.431e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .02 .17 .06 1.0 .18 .73 .96 Replica exchange at step 149600 time 299.20001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 .05 1.0 .27 .73 .02 .02 Replica exchange at step 149700 time 299.39999 Repl 0 <-> 1 dE_term = 2.639e+00 (kT) dpV = 8.883e-05 d = 2.639e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .07 .02 1.0 .01 1.0 .13 .98 .92 Replica exchange at step 149800 time 299.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .01 1.0 1.0 .13 .16 1.0 .02 Replica exchange at step 149900 time 299.79999 Repl 0 <-> 1 dE_term = 2.130e+00 (kT) dpV = 1.261e-05 d = 2.130e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .12 .74 1.0 .00 .01 .00 .09 1.0 Step Time 150000 300.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14 1.48727e+04 8.96202e+02 6.08406e+03 9.87557e+03 5.19729e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.92349e+05 -1.24663e+04 -1.58801e+06 1.07225e+04 -1.31370e+06 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 2.68264e+05 -1.04544e+06 -1.04298e+06 3.38990e+02 -2.12311e+02 Pressure (bar) Constr. rmsd 7.87991e+00 2.92104e-05 Replica exchange at step 150000 time 300.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .00 .02 1.0 1.0 .59 1.0 .01 Replica exchange at step 150100 time 300.20001 Repl 0 <-> 1 dE_term = 4.343e+00 (kT) dpV = -8.079e-05 d = 4.343e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .07 .01 .20 .06 .06 1.0 1.0 Replica exchange at step 150200 time 300.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .16 1.0 .07 .96 1.0 .01 .01 Replica exchange at step 150300 time 300.60001 Repl 0 <-> 1 dE_term = 2.196e+00 (kT) dpV = -4.573e-05 d = 2.196e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 .02 .04 .02 .01 .01 .21 .97 Replica exchange at step 150400 time 300.79999 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .21 .02 .23 .30 1.0 1.0 .14 Replica exchange at step 150500 time 301.00000 Repl 0 <-> 1 dE_term = 6.736e+00 (kT) dpV = 7.390e-05 d = 6.736e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .01 .08 .01 .04 .21 .02 .91 Replica exchange at step 150600 time 301.20001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .43 .06 .05 1.0 .10 1.0 .06 Replica exchange at step 150700 time 301.39999 Repl 0 <-> 1 dE_term = 5.585e+00 (kT) dpV = -4.174e-05 d = 5.585e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .04 .02 .43 .00 .16 .98 Replica exchange at step 150800 time 301.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .15 .02 .07 1.0 .04 .12 Replica exchange at step 150900 time 301.79999 Repl 0 <-> 1 dE_term = 5.475e+00 (kT) dpV = 2.483e-04 d = 5.475e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .20 .20 .95 .29 .00 .01 .93 Replica exchange at step 151000 time 302.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .07 .16 .01 .02 1.0 1.0 .10 Replica exchange at step 151100 time 302.20001 Repl 0 <-> 1 dE_term = -9.697e-01 (kT) dpV = 8.756e-05 d = -9.696e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .38 .24 1.0 .09 .00 .11 1.0 Replica exchange at step 151200 time 302.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .11 .37 .07 .38 .13 .03 .04 Replica exchange at step 151300 time 302.60001 Repl 0 <-> 1 dE_term = 2.987e-02 (kT) dpV = 2.219e-04 d = 3.009e-02 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .97 1.0 .03 .04 .62 .03 .29 .90 Replica exchange at step 151400 time 302.79999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .14 .39 .06 .01 .90 .01 Replica exchange at step 151500 time 303.00000 Repl 0 <-> 1 dE_term = 7.238e-01 (kT) dpV = -2.134e-04 d = 7.236e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .49 .12 .39 .03 .04 .01 .05 1.0 Replica exchange at step 151600 time 303.20001 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .04 .01 1.0 1.0 1.0 .18 .62 Replica exchange at step 151700 time 303.39999 Repl 0 <-> 1 dE_term = 1.737e+00 (kT) dpV = 9.000e-05 d = 1.737e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .18 1.0 .03 1.0 .15 .02 .01 1.0 Replica exchange at step 151800 time 303.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .25 .00 .10 .24 1.0 .22 .10 Replica exchange at step 151900 time 303.79999 Repl 0 <-> 1 dE_term = 7.174e+00 (kT) dpV = 2.940e-04 d = 7.174e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 .19 1.0 .05 .70 .03 1.0 Replica exchange at step 152000 time 304.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .52 .00 .21 .20 .03 .12 1.0 Replica exchange at step 152100 time 304.20001 Repl 0 <-> 1 dE_term = 6.559e+00 (kT) dpV = 3.504e-04 d = 6.559e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .01 .16 .04 .83 .08 .05 1.0 Replica exchange at step 152200 time 304.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .53 .01 .08 .57 .00 .20 1.0 Replica exchange at step 152300 time 304.60001 Repl 0 <-> 1 dE_term = 1.141e-01 (kT) dpV = 1.147e-04 d = 1.142e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .89 .01 1.0 .06 .52 .80 .08 1.0 Replica exchange at step 152400 time 304.79999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .01 1.0 .00 .14 .00 .78 1.0 Replica exchange at step 152500 time 305.00000 Repl 0 <-> 1 dE_term = -1.032e+00 (kT) dpV = -2.769e-05 d = -1.033e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .55 .09 .08 .29 .07 1.0 .97 Replica exchange at step 152600 time 305.20001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .05 .09 .00 1.0 .09 .66 .12 Replica exchange at step 152700 time 305.39999 Repl 0 <-> 1 dE_term = 3.553e+00 (kT) dpV = 6.265e-05 d = 3.553e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .05 1.0 .28 .01 .01 .13 1.0 Replica exchange at step 152800 time 305.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .07 .04 .24 .79 .10 .14 .60 Replica exchange at step 152900 time 305.79999 Repl 0 <-> 1 dE_term = 1.493e+00 (kT) dpV = 1.040e-04 d = 1.493e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .22 .53 .40 .75 .05 .06 .13 1.0 Replica exchange at step 153000 time 306.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .08 .03 .02 1.0 .02 .38 .31 Replica exchange at step 153100 time 306.20001 Repl 0 <-> 1 dE_term = 2.556e+00 (kT) dpV = 1.152e-04 d = 2.556e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .08 .04 .15 .09 .03 .24 .03 1.0 Replica exchange at step 153200 time 306.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .11 .71 .02 1.0 .11 .01 .05 Replica exchange at step 153300 time 306.60001 Repl 0 <-> 1 dE_term = 6.911e+00 (kT) dpV = 3.047e-04 d = 6.911e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .13 .17 .00 1.0 .07 .00 .97 Replica exchange at step 153400 time 306.79999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .06 .04 .19 1.0 .30 .77 .02 Replica exchange at step 153500 time 307.00000 Repl 0 <-> 1 dE_term = 4.994e+00 (kT) dpV = 4.066e-04 d = 4.994e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .07 .05 .02 1.0 .03 .04 .99 Replica exchange at step 153600 time 307.20001 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .33 .68 1.0 .16 .38 .01 .01 Replica exchange at step 153700 time 307.39999 Repl 0 <-> 1 dE_term = 5.740e+00 (kT) dpV = 2.532e-04 d = 5.741e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .06 .18 .02 .05 .12 .06 1.0 Replica exchange at step 153800 time 307.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .04 .14 .01 1.0 .16 .11 .21 Replica exchange at step 153900 time 307.79999 Repl 0 <-> 1 dE_term = 2.656e+00 (kT) dpV = 2.012e-05 d = 2.656e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .19 .01 .28 .01 .26 .09 .94 Replica exchange at step 154000 time 308.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .00 .29 .03 .12 .05 1.0 .04 Replica exchange at step 154100 time 308.20001 Repl 0 <-> 1 dE_term = -1.089e-01 (kT) dpV = 1.219e-04 d = -1.087e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .57 .08 1.0 .08 .14 .04 .96 Replica exchange at step 154200 time 308.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .19 .88 .05 .27 .04 .30 Replica exchange at step 154300 time 308.60001 Repl 0 <-> 1 dE_term = 1.207e+00 (kT) dpV = -1.368e-04 d = 1.207e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .30 .42 .04 .01 .50 .00 .08 1.0 Replica exchange at step 154400 time 308.79999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .32 1.0 .08 .27 1.0 .37 Replica exchange at step 154500 time 309.00000 Repl 0 <-> 1 dE_term = 2.836e+00 (kT) dpV = 5.102e-05 d = 2.836e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .06 .06 1.0 .83 .01 .01 1.0 .96 Replica exchange at step 154600 time 309.20001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .24 .00 1.0 .20 .18 .14 Replica exchange at step 154700 time 309.39999 Repl 0 <-> 1 dE_term = -3.642e+00 (kT) dpV = -7.736e-05 d = -3.642e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .26 .72 .00 .12 .05 .95 Replica exchange at step 154800 time 309.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .00 .01 .04 .09 1.0 .01 .01 Replica exchange at step 154900 time 309.79999 Repl 0 <-> 1 dE_term = -9.542e-01 (kT) dpV = -3.297e-05 d = -9.542e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .01 .03 .01 .02 1.0 1.0 Replica exchange at step 155000 time 310.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .00 .17 .04 .11 1.0 .36 1.0 Replica exchange at step 155100 time 310.20001 Repl 0 <-> 1 dE_term = 3.814e+00 (kT) dpV = 1.163e-04 d = 3.815e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 15 Repl pr .02 .32 1.0 .08 .05 .12 .20 .97 Replica exchange at step 155200 time 310.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .01 .01 .13 .10 .22 .26 Replica exchange at step 155300 time 310.60001 Repl 0 <-> 1 dE_term = 1.072e-01 (kT) dpV = -4.856e-05 d = 1.072e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .90 .37 .69 .82 .10 .49 .02 .93 Replica exchange at step 155400 time 310.79999 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .12 .71 .99 .00 .02 .05 Replica exchange at step 155500 time 311.00000 Repl 0 <-> 1 dE_term = -5.917e-01 (kT) dpV = 4.379e-05 d = -5.916e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .39 .04 .01 .69 1.0 .08 1.0 Replica exchange at step 155600 time 311.20001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .04 .08 .01 .01 .76 .11 .00 Replica exchange at step 155700 time 311.39999 Repl 0 <-> 1 dE_term = -9.988e-01 (kT) dpV = -2.972e-04 d = -9.991e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 1.0 .77 .01 .02 1.0 1.0 Replica exchange at step 155800 time 311.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .00 .18 .02 .04 1.0 1.0 .38 Replica exchange at step 155900 time 311.79999 Repl 0 <-> 1 dE_term = 2.584e+00 (kT) dpV = 2.486e-04 d = 2.584e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .08 .03 .10 .27 .02 .03 .20 .88 Replica exchange at step 156000 time 312.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .05 1.0 .08 1.0 .49 .02 .01 Replica exchange at step 156100 time 312.20001 Repl 0 <-> 1 dE_term = 2.056e+00 (kT) dpV = 1.352e-04 d = 2.056e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .13 .31 .01 .33 .40 .01 .84 1.0 Replica exchange at step 156200 time 312.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .03 .14 .80 .01 1.0 .06 .08